VIP152   Click here for help

GtoPdb Ligand ID: 11686

Synonyms: BAY 1251152 | BAY-1251152 | BAY1251152 | VIP-152
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.
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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
References
1. Lücking U, Kosemund D, Böhnke N, Lienau P, Siemeister G, Denner K, Bohlmann R, Briem H, Terebesi I, Bömer U et al.. (2021)
Changing for the Better: Discovery of the Highly Potent and Selective CDK9 Inhibitor VIP152 Suitable for Once Weekly Intravenous Dosing for the Treatment of Cancer.
J Med Chem, 64 (15): 11651-11674. [PMID:34264057]