SIMUROSERTIB HEMIHYDRATE

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C17H19N5OS.H2O
Molecular Weight	700.877
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC1=NNC=C1C2=CC3=C(S2)C(=O)NC(=N3)[C@@H]4CC5CCN4CC5.CC6=NNC=C6C7=CC8=C(S7)C(=O)NC(=N8)[C@@H]9CC%10CCN9CC%10

InChI

InChIKey=ZEVOHYVKGUGTDT-DHHADUQMSA-N

InChI=1S/2C17H19N5OS.H2O/c2*1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10;/h2*7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23);1H2/t2*13-;/m00./s1

HIDE SMILES / InChI

Molecular Formula	C17H19N5OS
Molecular Weight	341.431
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Cell division cycle 7-related protein kinase 5 Target ID: CHEMBL5443 Sources: https://www.ncbi.nlm.nih.gov/pubmed/31131319	Inhibitor 8504		0.3 nM [IC50]

C_max

Value	Dose	Analyte	Population
173.61 ng/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
196.17 ng/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
204.69 ng/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
180.55 ng/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
185.46 ng/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
516.18 ng/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
251.5 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36409435/	80 mg 1 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
270.1 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36409435/	80 mg 1 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
133 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	30 mg 1 times / day steady-state, oral dose: 30 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
239 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	40 mg 1 times / day steady-state, oral dose: 40 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
231 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
330 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	60 mg 1 times / day steady-state, oral dose: 60 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
218 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	60 mg 2 times / day steady-state, oral dose: 60 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
341 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	80 mg 2 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
380 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	100 mg 2 times / day steady-state, oral dose: 100 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
671 ng/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	120 mg 2 times / day steady-state, oral dose: 120 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

AUC

Value	Dose	Analyte	Population
1190.22 ng × h/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1475.88 ng × h/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1166.4 ng × h/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1290.72 ng × h/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1302.4 ng × h/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg single, oral dose: 50 mg route of administration: Oral experiment type: SINGLE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1542.82 ng × h/mL CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1901 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36409435/	80 mg 1 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1926 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36409435/	80 mg 1 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
799 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	30 mg 1 times / day steady-state, oral dose: 30 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1400 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	40 mg 1 times / day steady-state, oral dose: 40 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1320 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2210 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	60 mg 1 times / day steady-state, oral dose: 60 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
1650 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	60 mg 2 times / day steady-state, oral dose: 60 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2220 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	80 mg 2 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
2620 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	100 mg 2 times / day steady-state, oral dose: 100 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
4410 ng × h/mL EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36970056/	120 mg 2 times / day steady-state, oral dose: 120 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

T_1/2

Value	Dose	Analyte	Population
5.95 h CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
5.53 h CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
6.18 h CLINICAL TRIAL https://classic.clinicaltrials.gov/ct2/show/results/NCT03261947	50 mg 1 times / day steady-state, oral dose: 50 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
7.5 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36409435/	80 mg 1 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN
7.5 h EXPERIMENT https://pubmed.ncbi.nlm.nih.gov/36409435/	80 mg 1 times / day steady-state, oral dose: 80 mg route of administration: Oral experiment type: STEADY-STATE co-administered:	SIMUROSERTIB plasma	Homo sapiens population: UNHEALTHY age: ADULT sex: FEMALE / MALE food status: UNKNOWN

PubMed

Title	Date	PubMed
Molecular mechanism and potential target indication of TAK-931, a novel CDC7-selective inhibitor.	2019-05	31131319

Substance Class	Chemical Created by `admin` on `Tue Apr 01 21:36:21 GMT 2025` Edited by `admin` on `Tue Apr 01 21:36:21 GMT 2025`
Record UNII	1E98KCJ6UB
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

TAK-931 HEMIHYDRATE

Preferred Name

English

SIMUROSERTIB HEMIHYDRATE

Common Name

English

2-((2S)-1-AZABICYCLO(2.2.2)OCT-2-YL)-6-(3-METHYL-1H-PYRAZOL-4-YL)THIENO(3,2-D)PYRIMIDIN-4(3H)-ONE HEMIHYDRATE

Systematic Name

English

THIENO(3,2-D)PYRIMIDIN-4(3H)-ONE, 2-(2S)-1-AZABICYCLO(2.2.2)OCT-2-YL-6-(3-METHYL-1H-PYRAZOL-4-YL)-, HYDRATE (2:1)

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

673218

Created by admin on Tue Apr 01 21:36:21 GMT 2025 , Edited by admin on Tue Apr 01 21:36:21 GMT 2025

Code System Code Type Description

PUBCHEM

135564530

Created by admin on Tue Apr 01 21:36:21 GMT 2025 , Edited by admin on Tue Apr 01 21:36:21 GMT 2025

PRIMARY

FDA UNII

1E98KCJ6UB

Created by admin on Tue Apr 01 21:36:21 GMT 2025 , Edited by admin on Tue Apr 01 21:36:21 GMT 2025

PRIMARY

CAS

2135874-50-7

Created by admin on Tue Apr 01 21:36:21 GMT 2025 , Edited by admin on Tue Apr 01 21:36:21 GMT 2025

PRIMARY

Related Record Type Details


					LST350G3XU

SIMUROSERTIB

ANHYDROUS->SOLVATE


					LST350G3XU

SIMUROSERTIB

PARENT -> SALT/SOLVATE

Related Record Type Details


					LST350G3XU

SIMUROSERTIB

ACTIVE MOIETY

Details

SMILES

InChI

Approval Year

Targets

Cmax

AUC

T1/2

PubMed

C_max

T_1/2