compound 1b [PMID: 18078750]   Click here for help

GtoPdb Ligand ID: 8627

Compound class: Synthetic organic
Comment: Compound 1b was synthesised in a medicinal chemisrty study aiming to discover novel angiotensin-converting enzyme 2 inhibitors (ACE2) [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 2
Rotatable bonds 9
Topological polar surface area 105.2
Molecular weight 405.14
XLogP 4.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES SC(C(=O)NC(C(=O)O)Cc1ccc(cc1)c1ccccc1)Cc1ccccc1
Isomeric SMILES S[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1ccccc1)Cc1ccccc1
InChI InChI=1S/C24H23NO3S/c26-23(22(29)16-17-7-3-1-4-8-17)25-21(24(27)28)15-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21-22,29H,15-16H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1
InChI Key BNECOBGISSOLPT-FCHUYYIVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-3-(4-phenylphenyl)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL163454
GtoPdb PubChem SID 252166827
PubChem CID 44377139
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