compound 3q [PMID: 2231594]   Click here for help

GtoPdb Ligand ID: 2977

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 109.05
Molecular weight 445.15
XLogP 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CP(=O)(C=Cc1c(C(C)C)c2c(n1c1ccc(cc1)F)cccc2)O)O
Isomeric SMILES OC(=O)C[C@@H](CP(=O)(/C=C/c1c(C(C)C)c2c(n1c1ccc(cc1)F)cccc2)O)O
InChI InChI=1S/C23H25FNO5P/c1-15(2)23-19-5-3-4-6-20(19)25(17-9-7-16(24)8-10-17)21(23)11-12-31(29,30)14-18(26)13-22(27)28/h3-12,15,18,26H,13-14H2,1-2H3,(H,27,28)(H,29,30)/b12-11+/t18-/m0/s1
InChI Key RTTUBUXMNUJHRR-DXRVJIQQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-4-{[(E)-2-[1-(4-fluorophenyl)-3-(propan-2-yl)-1H-indol-2-yl]ethenyl](hydroxy)phosphoryl}-3-hydroxybutanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL102145
GtoPdb PubChem SID 135649781
PubChem CID 44331779
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UniChem Compound Search for chemical match using the InChIKey RTTUBUXMNUJHRR-DXRVJIQQSA-N
UniChem Connectivity Search for chemical match using the InChIKey RTTUBUXMNUJHRR-DXRVJIQQSA-N