compound 22 [PMID: 19899765]   Click here for help

GtoPdb Ligand ID: 6562

Compound class: Synthetic organic
Comment: ECE1 inhibitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 18
Topological polar surface area 167.63
Molecular weight 667.24
XLogP 5.07
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC(P(=O)(CC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
Isomeric SMILES O=C(N[C@H](P(=O)(CC(C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
InChI InChI=1S/C37H38N3O7P/c41-35(39-33(36(42)43)22-29-23-38-32-19-11-10-18-31(29)32)30(20-26-12-4-1-5-13-26)25-48(45,46)34(21-27-14-6-2-7-15-27)40-37(44)47-24-28-16-8-3-9-17-28/h1-19,23,30,33-34,38H,20-22,24-25H2,(H,39,41)(H,40,44)(H,42,43)(H,45,46)/t30?,33-,34+/m0/s1
InChI Key WWTBZEKOSBFBEM-SPWPXUSOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-(2-benzyl-3-{[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl}propanamido)-3-(1H-indol-3-yl)propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL571153
GtoPdb PubChem SID 178103176
PubChem CID 45485268
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