SIMUROSERTIB HEMIHYDRATE

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 8297		0.3 nM [IC50]

PubMed

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

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:54:27 GMT 2023` Edited by `admin` on `Sat Dec 16 13:54:27 GMT 2023`
Record UNII	1E98KCJ6UB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

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

TAK-931 HEMIHYDRATE

Code

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 Sat Dec 16 13:54:27 GMT 2023 , Edited by admin on Sat Dec 16 13:54:27 GMT 2023

Code System Code Type Description

PUBCHEM

135564530

Created by admin on Sat Dec 16 13:54:27 GMT 2023 , Edited by admin on Sat Dec 16 13:54:27 GMT 2023

PRIMARY

FDA UNII

1E98KCJ6UB

Created by admin on Sat Dec 16 13:54:27 GMT 2023 , Edited by admin on Sat Dec 16 13:54:27 GMT 2023

PRIMARY

CAS

2135874-50-7

Created by admin on Sat Dec 16 13:54:27 GMT 2023 , Edited by admin on Sat Dec 16 13:54:27 GMT 2023

PRIMARY

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