mevociclib   

GtoPdb Ligand ID: 10467

Synonyms: compound 264 [WO2015154039A2] | SY-1365 | SY1365
Compound class: Synthetic organic
Comment: Mevociclib (SY-1365) is a cyclin-dependent kinase 7 (CDK7) inhibtor [1] that is claimed in Syros Pharmaceuticals' patent WO2015154039A2 [2]. It is being developed for potential to treat proliferative diseases. SY-1365 is a structural analogue of THZ1, and it covalently binds to the same cysteine residue located outside of the canonical kinase domain at which THZ1 binds.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 127.93
Molecular weight 586.26
XLogP 3.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(CC=CC(=O)Nc1ccc(nc1)C(=O)NC1(C)CCCC(C1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl)C
Isomeric SMILES CN(C/C=C/C(=O)Nc1ccc(nc1)C(=O)N[C@@]1(C)CCC[C@H](C1)Nc1ncc(c(n1)c1c[nH]c2c1cccc2)Cl)C
InChI InChI=1S/C31H35ClN8O2/c1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25/h4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38)/b11-7+/t20-,31+/m1/s1
InChI Key SCJNYBYSTCRPAO-LXBQGUBHSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide
International Nonproprietary Names
INN number INN
11152 mevociclib
Synonyms
compound 264 [WO2015154039A2] | SY-1365 | SY1365
Database Links
CAS Registry No. 1816989-16-8 (source: WHO INN record)
GtoPdb PubChem SID 385612227
PubChem CID 118426108
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