compound 2 [PMID: 18295483]   Click here for help

GtoPdb Ligand ID: 3156

Compound class: Synthetic organic
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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 69.64
Molecular weight 390.19
XLogP 5.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1=C(C(=O)Nc2ccc(cc2)C2CCCCC2)C(=O)N(C1)Cc1ccccc1
Isomeric SMILES OC1=C(C(=O)Nc2ccc(cc2)C2CCCCC2)C(=O)N(C1)Cc1ccccc1
InChI InChI=1S/C24H26N2O3/c27-21-16-26(15-17-7-3-1-4-8-17)24(29)22(21)23(28)25-20-13-11-19(12-14-20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,27H,2,5-6,9-10,15-16H2,(H,25,28)
InChI Key JKRIQNNJCFTRAF-UHFFFAOYSA-N
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
farnesyl diphosphate synthase Hs Inhibitor Inhibition 5.1 pIC50 - 1
pIC50 5.1 (IC50 8x10-6 M) [1]
Description: Inhibition of human FPPS
Conditions: Concentrations of substrates: 8µM DMAPP and 16µM IPP. pH 7.3