Details of the Drug

General Information of Drug (ID: DM49AYM)

• Drug Name: S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea
• Synonyms: TFPI hydrochloride; ETPI HCl; 163490-78-6; s-ethyl-n-[4-(trifluoromethyl)phenyl]isothiourea hydrochloride; S-Ethyl N-[4-Triflurormethyl)phenyl]isothio Urea, Hydrochloride; CHEMBL542855; SR-01000076170; EU-0101170; AC1MBZ30; C10H11F3N2S.HCl; SCHEMBL4425282; MolPort-027-641-133; 1762AH; NCGC00094428-04; NCGC00094428-03; NCGC00094428-02; NCGC00094428-01; FT-0668409; T 7188; J-010049; SR-01000076170-4; SR-01000076170-1; S-Ethyl N-[4-(trifluoromethyl)phenyl]isothiourea hydrochloride; ethyl 4-(trifluoromethyl)phenylcarbamimidothioate h

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); 248.27
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C10H11F3N2S
  IUPAC Name: ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
  Canonical SMILES: CCSC(=NC1=CC=C(C=C1)C(F)(F)F)N
  InChI: InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
  InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3311
  CAS Number: 163490-40-2
  DrugBank ID: DB02991
  TTD ID: D01RGM

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]

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.