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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Search Google for chemical match using the InChIKey NRJKIOCCERLIDG-GOSISDBHSA-N
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SynPHARM 84085 (in complex with TTK protein kinase)
UniChem Compound Search for chemical match using the InChIKey NRJKIOCCERLIDG-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey NRJKIOCCERLIDG-GOSISDBHSA-N