NNC0640   

GtoPdb Ligand ID: 9574

Compound class: Synthetic organic
Comment: Negative allosteric modulator of the human glucagon receptor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 158.42
Molecular weight 573.22
XLogP 6.27
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(N(c1ccc(cc1)C1CCCCC1)Cc1ccc(cc1)C(=O)Nc1n[nH]nn1)Nc1cccc(c1)S(=O)(=O)C
Isomeric SMILES O=C(N(c1ccc(cc1)C1CCCCC1)Cc1ccc(cc1)C(=O)Nc1n[nH]nn1)Nc1cccc(c1)S(=O)(=O)C
InChI InChI=1S/C29H31N7O4S/c1-41(39,40)26-9-5-8-24(18-26)30-29(38)36(25-16-14-22(15-17-25)21-6-3-2-4-7-21)19-20-10-12-23(13-11-20)27(37)31-28-32-34-35-33-28/h5,8-18,21H,2-4,6-7,19H2,1H3,(H,30,38)(H2,31,32,33,34,35,37)
InChI Key PPTKULJUDJWTSA-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[[(4-cyclohexylphenyl)-[(3-methylsulfonylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
Database Links
GtoPdb PubChem SID 336446960
PubChem CID 23549991
RCSB PDB Ligand 97V
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SynPHARM 84366 (in complex with glucagon receptor)