compound 1b [PMID: 18078750]

Ligand id: 8627

Name: compound 1b [PMID: 18078750]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 105.2
Molecular weight 405.14
XLogP 9.82
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-3-(4-phenylphenyl)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
Database Links
ChEMBL Ligand CHEMBL163454
PubChem CID 44377139
Search Google for chemical match using the InChIKey BNECOBGISSOLPT-FCHUYYIVSA-N
Search Google for chemicals with the same backbone BNECOBGISSOLPT
Search UniChem for chemical match using the InChIKey BNECOBGISSOLPT-FCHUYYIVSA-N
Search UniChem for chemicals with the same backbone BNECOBGISSOLPT
Comments
Compound 1b was synthesised in a medicinal chemisrty study aiming to discover novel angiotensin-converting enzyme 2 inhibitors (ACE2) [1].