L-783483   Click here for help

GtoPdb Ligand ID: 2688

Synonyms: F3MethylAA
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 2
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 97.86
Molecular weight 487.08
XLogP 7.05
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2C(F)(F)F
Isomeric SMILES CCCc1c(OCCCSc2ccc(cc2Cl)CC(=O)O)ccc2c1onc2C(F)(F)F
InChI InChI=1S/C22H21ClF3NO4S/c1-2-4-14-17(7-6-15-20(14)31-27-21(15)22(24,25)26)30-9-3-10-32-18-8-5-13(11-16(18)23)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,28,29)
InChI Key TZBRFAASYWFUGK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-chloro-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylsulfanyl]phenyl]acetic acid
Synonyms Click here for help
F3MethylAA
Database Links Click here for help
BindingDB Ligand 50126018
ChEBI CHEBI:130120
ChEMBL Ligand CHEMBL23296
GtoPdb PubChem SID 135650496
PubChem CID 9935197
RCSB PDB Ligand O90
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SynPHARM 6426 (in complex with Liver X receptor-α)