AM-37   Click here for help

GtoPdb Ligand ID: 11262

Compound class: Synthetic organic
Comment: AM-37 and its S-enantiomer, ST-36 (PubChem CID 122181320), are non-peptide BB3 receptor antagonists [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 108.14
Molecular weight 525.27
XLogP 4.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)NC(=O)N[C@@H](C(=O)NCC1(CCCCC1)c1cccnc1)Cc1c[nH]c2c1cccc2
Isomeric SMILES COc1ccc(cc1)NC(=O)N[C@@H](C(=O)NCC1(CCCCC1)c1cccnc1)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C31H35N5O3/c1-39-25-13-11-24(12-14-25)35-30(38)36-28(18-22-19-33-27-10-4-3-9-26(22)27)29(37)34-21-31(15-5-2-6-16-31)23-8-7-17-32-20-23/h3-4,7-14,17,19-20,28,33H,2,5-6,15-16,18,21H2,1H3,(H,34,37)(H2,35,36,38)/t28-/m1/s1
InChI Key INNVRNIOVHJSQS-MUUNZHRXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)carbamoylamino]-N-[(1-pyridin-3-ylcyclohexyl)methyl]propanamide
Database Links Click here for help
BindingDB Ligand 50097560
ChEMBL Ligand CHEMBL3590072
GtoPdb PubChem SID 434321697
PubChem CID 122181321
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UniChem Connectivity Search for chemical match using the InChIKey INNVRNIOVHJSQS-MUUNZHRXSA-N