enitociclib   Click here for help

GtoPdb Ligand ID: 11686

Synonyms: BAY 1251152 | BAY-1251152 | BAY1251152 | VIP-152 | VIP152
Compound class: Synthetic organic
Comment: VIP152 is a clinical stage CDK9 inhibitor [1]. Once weekly i.v. administration is effective in rodent xenograft models, without negative safety or tolerability issues. We were able to match the chemical structure of VIP152 to the INN enitociclib that was included in the WHO proposed INN list 126 (Jan 2022).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 96.34
Molecular weight 404.11
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(F)ccc1c1cc(ncc1F)Nc1nccc(c1)C[S@](=O)(=N)C
Isomeric SMILES COc1cc(F)ccc1c1cc(Nc2cc(C[S@@](=N)(=O)C)ccn2)ncc1F
InChI InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)/t28-/m0/s1
InChI Key YZCUMZWULWOUMD-NDEPHWFRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine
International Nonproprietary Names Click here for help
INN number INN
12066 enitociclib
Synonyms Click here for help
BAY 1251152 | BAY-1251152 | BAY1251152 | VIP-152 | VIP152
Database Links Click here for help
CAS Registry No. 1610408-97-3 (source: PubChem)
GtoPdb PubChem SID 442878712
PubChem CID 139593425
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