TG4-155   Click here for help

GtoPdb Ligand ID: 5818

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 1
Rotatable bonds 9
Topological polar surface area 61.72
Molecular weight 394.19
XLogP 3.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(C=CC(=O)NCCn2c(C)cc3c2cccc3)cc(c1OC)OC
Isomeric SMILES COc1cc(/C=C/C(=O)NCCn2c(C)cc3c2cccc3)cc(c1OC)OC
InChI InChI=1S/C23H26N2O4/c1-16-13-18-7-5-6-8-19(18)25(16)12-11-24-22(26)10-9-17-14-20(27-2)23(29-4)21(15-17)28-3/h5-10,13-15H,11-12H2,1-4H3,(H,24,26)/b10-9+
InChI Key YBHUXHFZLMFETJ-MDZDMXLPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-[2-(2-methylindol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1368005
GtoPdb PubChem SID 178102443
PubChem CID 5886965
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Tocris
TG 4-155
Cat. No. 5052