SR146131   Click here for help

GtoPdb Ligand ID: 868

Synonyms: SR 146131 | SR-146131
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 130.92
Molecular weight 609.21
XLogP 7.91
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(Cl)c(cc1c1nc(sc1CCC1CCCCC1)NC(=O)c1cc2c(n1CC(=O)O)c(C)cc(c2)C)OC
Isomeric SMILES COc1cc(Cl)c(cc1c1nc(sc1CCC1CCCCC1)NC(=O)c1cc2c(n1CC(=O)O)c(C)cc(c2)C)OC
InChI InChI=1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid
Synonyms Click here for help
SR 146131 | SR-146131
Database Links Click here for help
Specialist databases
GPCRdb Ligand SR146131
Other databases
ChEMBL Ligand CHEMBL3302616
GtoPdb PubChem SID 135651076
PubChem CID 9852833
RCSB PDB Ligand IA1, IA1
Search Google for chemical match using the InChIKey NFDFTMICKVDYLQ-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey NFDFTMICKVDYLQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NFDFTMICKVDYLQ-UHFFFAOYSA-N