BayCysLT2   

GtoPdb Ligand ID: 6196

Synonyms: CysLT2cpd
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
3-[(3-carboxycyclohexyl)carbamoyl]-4-{3-[4-(4-phenoxybutoxy)phenyl]propoxy}benzoic acid
Synonyms
CysLT2cpd
Database Links
GtoPdb PubChem SID 178102817
PubChem CID 53394034
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