empesertib   Click here for help

GtoPdb Ligand ID: 9427

Synonyms: BAY-1161909 | BAY1161909 | Mps1-IN-5
PDB Ligand
Compound class: Synthetic organic
Comment: Empesertib (BAY1161909) is an orally bioavailable, selective inhibitor of the monopolar spindle 1 (Mps1; gene symbol TTK) serine/threonine kinase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 123.07
Molecular weight 559.17
XLogP 4.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1Nc1nc2n(n1)cc(cc2)c1ccc(cc1)NC(=O)C(c1ccc(cc1)F)C)S(=O)(=O)C
Isomeric SMILES COc1cc(ccc1Nc1nc2n(n1)cc(cc2)c1ccc(cc1)NC(=O)[C@@H](c1ccc(cc1)F)C)S(=O)(=O)C
InChI 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
InChI Key NRJKIOCCERLIDG-GOSISDBHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
International Nonproprietary Names Click here for help
INN number INN
10550 empesertib
Synonyms Click here for help
BAY-1161909 | BAY1161909 | Mps1-IN-5
Database Links Click here for help
CAS Registry No. 1443763-60-7 (source: WHO INN)
GtoPdb PubChem SID 328083527
PubChem CID 71599640
RCSB PDB Ligand 8QW
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SynPHARM 84085 (in complex with TTK protein kinase)