MEK inhibitor I   Click here for help

GtoPdb Ligand ID: 6006

Compound class: Synthetic organic
Comment: This is compound 41 in [3].
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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 5
Topological polar surface area 134.25
Molecular weight 374.12
XLogP 2.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CC(=C(Sc1ccccc1N)N)c1cccc(c1)C(c1ccncc1)O
Isomeric SMILES N#C/C(=C(\Sc1ccccc1N)/N)/c1cccc(c1)C(c1ccncc1)O
InChI InChI=1S/C21H18N4OS/c22-13-17(21(24)27-19-7-2-1-6-18(19)23)15-4-3-5-16(12-15)20(26)14-8-10-25-11-9-14/h1-12,20,26H,23-24H2/b21-17+
InChI Key NHBMKTBZZSJUGA-HEHNFIMWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2Z)-3-amino-3-[(2-aminophenyl)sulfanyl]-2-{3-[hydroxy(pyridin-4-yl)methyl]phenyl}prop-2-enenitrile
Database Links Click here for help
CAS Registry No. 297744-42-4
ChEMBL Ligand CHEMBL37493
GtoPdb PubChem SID 178102628
PubChem CID 9951490
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