BMS-214662   Click here for help

GtoPdb Ligand ID: 8026

Synonyms: BMS 214662 | BMS214662 | BVM
PDB Ligand
Compound class: Synthetic organic
Comment: BMS-214662 is a non-peptidomimetic competitive farnesyltransferase inhibitor (FTI) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 129.71
Molecular weight 489.13
XLogP 3.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1ccc2c(c1)CN(C(CN2Cc1[nH]cnc1)Cc1ccccc1)S(=O)(=O)c1cccs1
Isomeric SMILES N#Cc1ccc2c(c1)CN([C@@H](CN2Cc1[nH]cnc1)Cc1ccccc1)S(=O)(=O)c1cccs1
InChI InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
InChI Key OLCWFLWEHWLBTO-HSZRJFAPSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyltransferase, CAAX box, beta Primary target of this compound Hs Inhibitor Inhibition 8.9 pIC50 - 2
pIC50 8.9 (IC50 1.35x10-9 M) [2]