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
• #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: 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 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

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.