NNC0640   Click here for help

GtoPdb Ligand ID: 9574

PDB Ligand
Compound class: Synthetic organic
Comment: Negative allosteric modulator of the human glucagon receptor [1].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand NNC0640
Other databases
GtoPdb PubChem SID 336446960
PubChem CID 23549991
RCSB PDB Ligand 97V
Search Google for chemical match using the InChIKey PPTKULJUDJWTSA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PPTKULJUDJWTSA
SynPHARM 84366 (in complex with glucagon receptor)
UniChem Compound Search for chemical match using the InChIKey PPTKULJUDJWTSA-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PPTKULJUDJWTSA-UHFFFAOYSA-N