compound 3 [PMID: 17942791]   Click here for help

GtoPdb Ligand ID: 8556

Compound class: Synthetic organic
Comment: Compound 3 is reported as a small molecule inhibitor of Ras converting CAAX endopeptidase 1 (RCE1) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 82.45
Molecular weight 370.13
XLogP 4.26
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)c1ccc(cc1)NC(c1ccc2c(c1O)nccc2)c1ccccc1
Isomeric SMILES OC(=O)c1ccc(cc1)NC(c1ccc2c(c1O)nccc2)c1ccccc1
InChI InChI=1S/C23H18N2O3/c26-22-19(13-10-16-7-4-14-24-21(16)22)20(15-5-2-1-3-6-15)25-18-11-8-17(9-12-18)23(27)28/h1-14,20,25-26H,(H,27,28)
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Ras converting CAAX endopeptidase 1 Primary target of this compound Hs Inhibitor Inhibition 5.1 pIC50 - 1
pIC50 5.1 (IC50 9x10-6 M) [1]