Details of the Drug

General Information of Drug (ID: DMYJI90)

Drug Name

MEK inhibitor I

Synonyms

MEK Inhibitor I; SCHEMBL6749464; GTPL6006; HMS3229K14; CCG-206865; J-017629

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

374.5

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C21H18N4OS
IUPAC Name: (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-[3-[hydroxy(pyridin-4-yl)methyl]phenyl]prop-2-enenitrile
Canonical SMILES: C1=CC=C(C(=C1)N)S/C(=C(\\C#N)/C2=CC=CC(=C2)C(C3=CC=NC=C3)O)/N
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+
InChIKey: NHBMKTBZZSJUGA-HEHNFIMWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Beyond U0126. Dianion chemistry leading to the rapid synthesis of a series of potent MEK inhibitors. Bioorg Med Chem Lett. 2004 Mar 22;14(6):1483-6.