BayCysLT2   Click here for help

GtoPdb Ligand ID: 6196

Synonyms: CysLT2cpd
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 17
Topological polar surface area 131.39
Molecular weight 589.27
XLogP 6.21
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
Isomeric SMILES OC(=O)C1CCCC(C1)NC(=O)c1cc(ccc1OCCCc1ccc(cc1)OCCCCOc1ccccc1)C(=O)O
InChI InChI=1S/C34H39NO8/c36-32(35-27-10-6-9-25(22-27)33(37)38)30-23-26(34(39)40)15-18-31(30)43-21-7-8-24-13-16-29(17-14-24)42-20-5-4-19-41-28-11-2-1-3-12-28/h1-3,11-18,23,25,27H,4-10,19-22H2,(H,35,36)(H,37,38)(H,39,40)
InChI Key GKPAULTWHHPIHX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-[(3-carboxycyclohexyl)carbamoyl]-4-{3-[4-(4-phenoxybutoxy)phenyl]propoxy}benzoic acid
Synonyms Click here for help
CysLT2cpd
Database Links Click here for help
Specialist databases
GPCRdb Ligand BayCysLT2
Other databases
GtoPdb PubChem SID 178102817
PubChem CID 53394034
Search Google for chemical match using the InChIKey GKPAULTWHHPIHX-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey GKPAULTWHHPIHX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GKPAULTWHHPIHX-UHFFFAOYSA-N