Details of the Drug

General Information of Drug (ID: DMU9F7K)

• Drug Name: S-2-(o-toluidino)-2-oxoethyl carbamothioate
• Synonyms: 5429-04-9; carbamoylsulfanyl-acetic acid o-toluidide; NSC13347; AC1L5DGT; AC1Q5NMD; Oprea1_302154; MLS000085728; CHEMBL236685; ZINC69645; MolPort-002-702-780; HMS2293B23; STK795741; carbamothioic acid, s-[2-[(2-methylphenyl)amino]-2-oxoethyl] ester; NSC-13347; AKOS001735942; MCULE-9952660100; SMR000020857; EU-0051903; SR-01000520769; SR-01000520769-1; S-[2-(2-methylanilino)-2-oxoethyl] carbamothioate; S-{2-[(2-methylphenyl)amino]-2-oxoethyl} thiocarbamate; S-{2-[(2-methylphenyl)amino]-2-oxoethyl} carbamothioate; A1844/0077558

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); 224.28
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C10H12N2O2S
  IUPAC Name: S-[2-(2-methylanilino)-2-oxoethyl] carbamothioate
  Canonical SMILES: CC1=CC=CC=C1NC(=O)CSC(=O)N
  InChI: InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5H,6H2,1H3,(H2,11,14)(H,12,13)
  InChIKey: AGIYBDIJVLUNFI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 224667
  CAS Number: 5429-04-9
  TTD ID: D0O9BS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosinase (TYR)	TTULVH8	TYRO_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
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

References

• [1] Discovery of small-molecule inhibitors of tyrosinase. Bioorg Med Chem Lett. 2007 Dec 15;17(24):6871-5.