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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL451666
CAS Number
19801-34-4
DrugBank ID
DB03707
TTD ID
D01TDG
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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]
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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