L-165461   Click here for help

GtoPdb Ligand ID: 2690

Synonyms: L 165461 | L165461
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 97.86
Molecular weight 447.13
XLogP 6.6
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2CC
Isomeric SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2CC
InChI InChI=1S/C23H26ClNO4S/c1-3-6-17-20(9-8-16-19(4-2)25-29-23(16)17)28-11-5-12-30-21-10-7-15(13-18(21)24)14-22(26)27/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,26,27)
InChI Key LBEYMGDIPDOUKK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-chloro-4-[3-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetic acid
Synonyms Click here for help
L 165461 | L165461
Database Links Click here for help
BindingDB Ligand 50126016
ChEMBL Ligand CHEMBL279053
GtoPdb PubChem SID 135650465
PubChem CID 9889841
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