compound 11jj [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 3015

Synonyms: compound 10jj [PMID: 1656041] [1] | compound 4jj [PMID: 1656041] [1]
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 115.12
Molecular weight 501.15
XLogP 5.66
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(CC(CC(=O)[O-])O)COc1c(cc(cc1c1ccc(cc1)F)Sc1ccc(cc1)F)C(C)C
Isomeric SMILES OC(C[C@H](CC(=O)[O-])O)COc1c(cc(cc1c1ccc(cc1)F)Sc1ccc(cc1)F)C(C)C
InChI InChI=1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/t20-,21?/m1/s1
InChI Key UFSXOKMGOHBXIH-VQCQRNETSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R)-6-[2-(4-fluorophenyl)-4-[(4-fluorophenyl)sulfanyl]-6-(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate
Synonyms Click here for help
compound 10jj [PMID: 1656041] [1] | compound 4jj [PMID: 1656041] [1]
Database Links Click here for help
ChEMBL Ligand CHEMBL102168
GtoPdb PubChem SID 135649768
PubChem CID 56947038
Search Google for chemical match using the InChIKey UFSXOKMGOHBXIH-VQCQRNETSA-M
Search Google for chemicals with the same backbone UFSXOKMGOHBXIH
UniChem Compound Search for chemical match using the InChIKey UFSXOKMGOHBXIH-VQCQRNETSA-M
UniChem Connectivity Search for chemical match using the InChIKey UFSXOKMGOHBXIH-VQCQRNETSA-M