compound 12 [PMID: 12723943]   Click here for help

GtoPdb Ligand ID: 666

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 93.17
Molecular weight 579.33
XLogP 5.8
No. Lipinski's rules broken 1
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Canonical SMILES CCCN1C(=O)C(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2cccnc2)N=C(c2c1cccc2)C1CCCCC1
Isomeric SMILES CCCN1C(=O)C(NC(=O)Nc2ccc(cc2)N2CCN(CC2)c2cccnc2)N=C(c2c1cccc2)C1CCCCC1
InChI InChI=1S/C34H41N7O2/c1-2-19-41-30-13-7-6-12-29(30)31(25-9-4-3-5-10-25)37-32(33(41)42)38-34(43)36-26-14-16-27(17-15-26)39-20-22-40(23-21-39)28-11-8-18-35-24-28/h6-8,11-18,24-25,32H,2-5,9-10,19-23H2,1H3,(H2,36,38,43)
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 compound 12 [PMID: 12723943]
Other databases
BindingDB Ligand 50127442
ChEBI CHEBI:178760
ChEMBL Ligand CHEMBL299164
GtoPdb PubChem SID 135650120
PubChem CID 10281725
Search Google for chemical match using the InChIKey AIHOVEHIRAAXQV-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey AIHOVEHIRAAXQV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey AIHOVEHIRAAXQV-UHFFFAOYSA-N