Details of the Drug

General Information of Drug (ID: DM6DT9Z)

• Drug Name: S-Ethyl-N-Phenyl-Isothiourea
• Synonyms: S-ETHYL-N-PHENYL-ISOTHIOUREA; 19801-34-4; 2-ETHYL-1-PHENYL-ISOTHIOUREA; S-Ethyl N-Phenylisothiourea; CHEMBL451666; Carbamimidothioic acid,N-phenyl-, ethyl ester; CHEMBL545673; S-Ethyl N-Phenylisothio Urea; S-ethyl-N-phenylisothiourea; AC1L87NW; 1-Phenyl-2-ethylisothiourea; SCHEMBL1387773; CTK4E2382; ethyl N'-phenylimidothiocarbamate; ethyl N'-phenylcarbamimidothioate; DTXSID00324314; LAXNJIWNBHHMDO-UHFFFAOYSA-N; ZINC6001367; FCH829155; BDBM50058459; 2-Ethyl-1-phenyl-2-thio-pseudourea; N-phenyl(ethylsulfanyl)methanimidamide

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); 180.27
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H12N2S
  IUPAC Name: ethyl N'-phenylcarbamimidothioate
  Canonical SMILES: CCSC(=NC1=CC=CC=C1)N
  InChI: InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
  InChIKey: LAXNJIWNBHHMDO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 347590
  CAS Number: 19801-34-4
  DrugBank ID: DB03707
  TTD ID: D01TDG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nitric-oxide synthase brain (NOS1)	TTZUFI5	NOS1_HUMAN	Inhibitor	[1]
Nitric-oxide synthase endothelial (NOS3)	TTCM4B3	NOS3_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
Nitric-oxide synthase brain (NOS1)	DTT	NOS1	5.20E-01	0.02	0.07

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.