EMPESERTIB

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H26FN5O4S
Molecular Weight	559.611
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=CC(=CC=C1NC2=NN3C=C(C=CC3=N2)C4=CC=C(NC(=O)[C@H](C)C5=CC=C(F)C=C5)C=C4)S(C)(=O)=O

InChI

InChIKey=NRJKIOCCERLIDG-GOSISDBHSA-N

InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H26FN5O4S
Molecular Weight	559.611
Charge	0
Count

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

Description
Sources: https://clinicaltrials.gov/ct2/show/NCT02138812 | https://www.ncbi.nlm.nih.gov/pubmed/26832791

Empesertib (previously known as BAY-1161909) was developed as a selective inhibitor of the serine/threonine monopolar spindle 1 (Mps1) kinase for the treatment of cancer. Empesertib participated in phase I clinical trials in combination with paclitaxel in subjects with advanced malignancies. The studies were terminated because another more successful Mps1 inhibitor was being developed in parallel.

Originator

Approval Year

Targets

Primary Target	Pharmacology	Potency
Dual specificity protein kinase TTK 4 Target ID: P33981 Gene ID: 7272.0 Gene Symbol: TTK Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/26832791	Inhibitor 8297	1.0 nM [IC50]
c-Jun N-terminal kinase 3 5 Target ID: CHEMBL2637 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26832791	Inhibitor 8297	96.0 nM [Kd]
Mitogen-activated protein kinase 8 3 Target ID: P45983\|\|\|Q308M2 Gene ID: 5599.0 Gene Symbol: MAPK8 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/26832791	Inhibitor 8297	240.0 nM [Kd]
Mitogen-activated protein kinase 9 4 Target ID: P45984\|\|\|Q15711 Gene ID: 5601.0 Gene Symbol: MAPK9 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/26832791	Inhibitor 8297	160.0 nM [Kd]
Dual specificity protein kinase TTK 4 Target ID: CHEMBL3983 Sources: https://www.ncbi.nlm.nih.gov/pubmed/26832791	Inhibitor 8297	0.34 nM [IC50]

PubMed

Title	Date	PubMed
Novel Mps1 Kinase Inhibitors with Potent Antitumor Activity.	2016 Apr	26832791

Sample Use Guides

In Vivo Use Guide

Given orally, with a starting dose of 0.75 mg twice daily from C1D1 onwards in a 2 days on/5 days off dosing schedule as single agent treatment in Cycle 1 (14 days), and from C2D8 onwards in a 2 days on/5 days off dosing schedule in 28-day cycles. For single-dose PK cohort: a single oral dose on C1D1

Route of Administration: Oral

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:40:46 UTC 2023` Edited by `admin` on `Sat Dec 16 09:40:46 UTC 2023`
Record UNII	02Y3Z2756M
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

EMPESERTIB

Official Name

English

BAY1161909

Code

English

(2R)-2-(4-FLUOROPHENYL)-N-(4-(2-((2-METHOXY-4-(METHYLSULFONYL)PHENYL)AMINO)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)PHENYL)PROPANAMIDE

Systematic Name

English

BENZENEACETAMIDE, 4-FLUORO-N-(4-(2-((2-METHOXY-4-(METHYLSULFONYL)PHENYL)AMINO)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)PHENYL)-.ALPHA.-METHYL-, (.ALPHA.R)-

Systematic Name

English

MPS1-IN-5

Code

English

Empesertib [WHO-DD]

Common Name

English

empesertib [INN]

Common Name

English

(-)-BAY-1161909

Code

English

(.ALPHA.R)-4-FLUORO-N-(4-(2-((2-METHOXY-4-(METHYLSULFONYL)PHENYL)AMINO)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)PHENYL)-.ALPHA.-METHYLBENZENEACETAMIDE

Systematic Name

English

(2R)-2-(4-FLUOROPHENYL)-N-(4-(2-((4-(METHANESULFONYL)-2-METHOXYPHENYL)AMINO)(1,2,4)TRIAZOLO(1,5-A)PYRIDIN-6-YL)PHENYL)PROPANAMIDE

Systematic Name

English

BAY-1161909

Code

English

Classification Tree Code System Code

NCI_THESAURUS

C61074