RO5101576   Click here for help

GtoPdb Ligand ID: 6158

Synonyms: Ro 5101576
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 18
Topological polar surface area 139.76
Molecular weight 630.23
XLogP 8
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCc1c(CCCCCCOc2cc(cc(c2)c2ccc3c(c2)OCO3)c2ccsc2)cccc1OCCCC(=O)O
Isomeric SMILES OC(=O)CCc1c(CCCCCCOc2cc(cc(c2)c2ccc3c(c2)OCO3)c2ccsc2)cccc1OCCCC(=O)O
InChI InChI=1S/C36H38O8S/c37-35(38)10-6-17-42-32-9-5-8-25(31(32)12-14-36(39)40)7-3-1-2-4-16-41-30-20-28(19-29(21-30)27-15-18-45-23-27)26-11-13-33-34(22-26)44-24-43-33/h5,8-9,11,13,15,18-23H,1-4,6-7,10,12,14,16-17,24H2,(H,37,38)(H,39,40)
InChI Key SRPFDFNVILUDAI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(3-{6-[3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-3-yl)phenoxy]hexyl}-2-(2-carboxyethyl)phenoxy)butanoic acid
Synonyms Click here for help
Ro 5101576
Database Links Click here for help
CAS Registry No. 1123155-95-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1098560
GtoPdb PubChem SID 178102779
PubChem CID 25192022
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