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
Logarithm of the Partition Coefficient (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
CHEMBL107126
CAS Number
1137-65-1
TTD ID
D0T0VC
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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.