ML354   Click here for help

GtoPdb Ligand ID: 9459

Synonyms: VU0099704
Compound class: Synthetic organic
Comment: ML354 is a PAR4 receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 68.3
Molecular weight 282.1
XLogP 3.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCc1c(c2ccccc2)c2c(n1C)ccc(c2)[N+](=O)[O-]
Isomeric SMILES OCc1c(c2ccccc2)c2c(n1C)ccc(c2)[N+](=O)[O-]
InChI InChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
InChI Key GNJUKVGDCUKDLF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
Synonyms Click here for help
VU0099704
Database Links Click here for help
ChEMBL Ligand CHEMBL1609104
GtoPdb PubChem SID 329968399
PubChem CID 752812
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Tocris
ML 354
Cat. No. 5387