compound 20 [PMID: 23489211]

Ligand id: 8124

Name: compound 20 [PMID: 23489211]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 102.42
Molecular weight 562.38
XLogP 9.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Synonyms
PCM126 [1]
Database Links
ChEMBL Ligand CHEMBL2322989
GtoPdb PubChem SID 249565804
PubChem CID 71718651
Search Google for chemical match using the InChIKey ITOFPJRDSCGOSA-KZLRUDJFSA-N
Search Google for chemicals with the same backbone ITOFPJRDSCGOSA
Search UniChem for chemical match using the InChIKey ITOFPJRDSCGOSA-KZLRUDJFSA-N
Search UniChem for chemicals with the same backbone ITOFPJRDSCGOSA
Comments
Compound 20 is a L-tryptophan conjugate of lithocholic acid. It was developed as a non-peptide pharmacological tool for the study of ephrin (Eph) receptor activity. Compound 20 inhibits all ephrin (Eph) receptors tested, with a slight EphA preference [1]. This suggests a common binding site across the EphA and EphB receptor families [1].