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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel