compound 10 [PMID: 31663733]

Ligand id: 10548

Name: compound 10 [PMID: 31663733]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 111.62
Molecular weight 677.16
XLogP 8.9
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(R)-N-(1-(3-Chloro-4′-fluoro-[1,1′-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide
Comments
Compound 10 is an irreversible inhibitor of the cholesterol pathway enzyme CYP51A1 [1]. It was designed to validate the druggability of human CYP51A1, which had previously proven to be resistant to pharmacological inhibition. An X-ray structure of the compound 10/CYP51A1 complex has been deposited with the Protein Data Bank, PDB ID 6Q2T.
Database Links
GtoPdb PubChem SID 387065625
RCSB PDB Ligand PJM
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