Details of the Drug

General Information of Drug (ID: DM31OGF)

Drug Name
U0126
Synonyms
U0126; 109511-58-2; U-0126; U 0126; 1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene; UNII-8027P94HLL; CHEBI:64208; 8027P94HLL; (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile; FT-1069-1; 218601-62-8; Succinonitrile, bis(amino(o-aminophenylthio)methylene)-; Butanedinitrile, bis(amino((2-aminophenyl)thio)methylene)-; C18H16N6S2; (2z)-Bis{amino[(2-Aminophenyl)sulfanyl]methylidene}butanedinitrile; (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 380.5
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H16N6S2
IUPAC Name
(2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
Canonical SMILES
C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N
InChI
InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
InChIKey
DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Cross-matching ID
PubChem CID
3006531
ChEBI ID
CHEBI:64208
CAS Number
218601-62-8
TTD ID
D0GD8Y

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK/ERK kinase kinase 1 (MAP3K1) TTQBCEJ M3K1_HUMAN Inhibitor [2]
MAPK/ERK kinase kinase 2 (MAP3K2) TTK1N5G M3K2_HUMAN Inhibitor [2]
Mitogen-activated protein kinase (MAPK) TTVOE6D NOUNIPROTAC Inhibitor [3]
Mitogen-activated protein kinase kinase (MAPKK) TTCZO0Q NOUNIPROTAC Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
MAPK/ERK kinase kinase 1 (MAP3K1) DTT MAP3K1 6.07E-03 -0.28 -0.52
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5282).
2 Pharmacological inhibitors of MAPK pathways. Trends Pharmacol Sci. 2002 Jan;23(1):40-5.
3 Intravenous administration of MEK inhibitor U0126 affords brain protection against forebrain ischemia and focal cerebral ischemia. Proc Natl Acad Sci U S A. 2001 Sep 25;98(20):11569-74.
4 Transcriptional regulation of basal cyclooxygenase-2 expression in murine lung tumor-derived cell lines by CCAAT/enhancer-binding protein and activating transcription factor/cAMP response element-binding protein. Mol Pharmacol. 2002 Aug;62(2):326-33.
5 WO patent application no. 2010,0456,51, Methods for analyzing drug response.
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.
8 Leucine-rich repeat kinase 2 inhibitors: a patent review (2014-2016).Expert Opin Ther Pat. 2017 Jun;27(6):667-676.
9 Discovery, synthesis, and characterization of an orally bioavailable, brain penetrant inhibitor of mixed lineage kinase 3. J Med Chem. 2013 Oct 24;56(20):8032-48.