Details of the Drug

General Information of Drug (ID: DMX6R0H)

Drug Name
5-phenylamino-4-cyano-3-hydroxy-isothiazole
Synonyms
CHEMBL209793; 1137-65-1; 4-Isothiazolecarbonitrile, 2,3-dihydro-3-oxo-5-(phenylamino)-; AC1MBJGN; Maybridge4_002946; 5-phenylamino-4-cyano-3-hydroxy-isothiazole; 5-anilino-3-oxo-1,2-thiazole-4-carbonitrile; Oprea1_090337; MLS000850692; SCHEMBL3527060; CTK0G1139; DTXSID30369410; CHEBI:107126; MolPort-002-913-499; GHXPCAXQBVCFNU-UHFFFAOYSA-N; HMS2799B08; HMS1529F20; CCG-1976; ZINC15924361; BDBM50187849; AKOS022652528; AKOS030549246; MCULE-9694822584; NCGC00176381-01; SMR000456709; 5-anilino-3-oxo-isothiazole-4-carbonitrile
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) 217.25
Topological Polar Surface Area (xlogp) 2.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H7N3OS
IUPAC Name
5-anilino-3-oxo-1,2-thiazole-4-carbonitrile
Canonical SMILES
C1=CC=C(C=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H7N3OS/c11-6-8-9(14)13-15-10(8)12-7-4-2-1-3-5-7/h1-5,12H,(H,13,14)
InChIKey
GHXPCAXQBVCFNU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2726555
ChEBI ID
CHEBI:107126
CAS Number
1137-65-1
TTD ID
D0T0VC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ERK activator kinase 1 (MEK1) TTIDAPM MP2K1_HUMAN Inhibitor [1]
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
ERK activator kinase 1 (MEK1) DTT MAP2K1 6.84E-01 0.03 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of 3-hydroxy-4-carboxyalkylamidino-5-arylamino-isothiazoles as potent MEK1 inhibitors. Bioorg Med Chem Lett. 2006 Aug 1;16(15):3975-80.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.
4 MEK inhibitors in oncology: a patent review (2015-Present).Expert Opin Ther Pat. 2017 Aug;27(8):887-906.
5 Clinical pipeline report, company report or official report of MedKoo Biosciences.
6 Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
7 Aldisine alkaloids from the Philippine sponge Stylissa massa are potent inhibitors of mitogen-activated protein kinase kinase-1 (MEK-1). J Med Chem. 2002 Jan 17;45(2):529-32.
8 Reversine increases the plasticity of lineage-committed mammalian cells. Proc Natl Acad Sci U S A. 2007 Jun 19;104(25):10482-7.
9 The MEK1 inhibitor PD98059 sensitizes C8161 melanoma cells to cisplatin-induced apoptosis. Melanoma Res. 2001 Feb;11(1):11-9.