SB209670   Click here for help

GtoPdb Ligand ID: 3528

Synonyms: SB-209670
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 10
Topological polar surface area 120.75
Molecular weight 520.17
XLogP 3.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1ccc2c(c1)C(C(C2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCC(=O)O)OC
Isomeric SMILES CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCC(=O)O)OC
InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
InChI Key UUAVCCWBNUITBB-UPRLRBBYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethyloxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
Synonyms Click here for help
SB-209670
Database Links Click here for help
CAS Registry No. 157659-79-5 (source: Scifinder)
ChEMBL Ligand CHEMBL8823
GtoPdb PubChem SID 178100507
PubChem CID 108002
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