etalocib   Click here for help

GtoPdb Ligand ID: 2948

Synonyms: LY 293111 | VML 295
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 2
Rotatable bonds 13
Topological polar surface area 85.22
Molecular weight 544.23
XLogP 8.76
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
Isomeric SMILES CCCc1c(OCCCOc2cc(O)c(cc2CC)c2ccc(cc2)F)cccc1Oc1ccccc1C(=O)O
InChI InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
InChI Key YFIZRWPXUYFCSN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-2-propylphenoxy]benzoic acid
International Nonproprietary Names Click here for help
INN number INN
8360 etalocib
Synonyms Click here for help
LY 293111 | VML 295
Database Links Click here for help
CAS Registry No. 161172-51-6 (source: Scifinder)
ChEMBL Ligand CHEMBL329123
GtoPdb PubChem SID 178100247
PubChem CID 177941
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