phenylglycine-01   

GtoPdb Ligand ID: 4284

Abbreviated name: PG-01
Synonyms: PG 01
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 65.2
Molecular weight 439.23
XLogP 5.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(C(N(C(=O)Cc1c[nH]c2c1cccc2)C)c1ccccc1)Nc1ccc(cc1)C(C)C
Isomeric SMILES O=C(C(N(C(=O)Cc1c[nH]c2c1cccc2)C)c1ccccc1)Nc1ccc(cc1)C(C)C
InChI InChI=1S/C28H29N3O2/c1-19(2)20-13-15-23(16-14-20)30-28(33)27(21-9-5-4-6-10-21)31(3)26(32)17-22-18-29-25-12-8-7-11-24(22)25/h4-16,18-19,27,29H,17H2,1-3H3,(H,30,33)
InChI Key PQAYCXMQTUEDRD-UHFFFAOYSA-N
References
1. Verkman AS, Galietta LJ. (2009)
Chloride channels as drug targets.
Nat Rev Drug Discov, 8 (2): 153-71. [PMID:19153558]