Details of the Drug

General Information of Drug (ID: DM4G0NH)

Drug Name
1-(4-aminophenylsulfonyl)-3-(2-mercaptoethyl)urea
Synonyms CHEMBL497689; 4-Amino-N-[(2-Sulfanylethyl)carbamoyl]benzenesulfonamide; 1-(4-aminophenylsulfonyl)-3-(2-mercaptoethyl)urea; BDBM50272611; DB08484; 1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea
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) 275.4
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H13N3O3S2
IUPAC Name
1-(4-aminophenyl)sulfonyl-3-(2-sulfanylethyl)urea
Canonical SMILES
C1=CC(=CC=C1N)S(=O)(=O)NC(=O)NCCS
InChI
InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
InChIKey
LHVDNDIAMJOEKH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24856357
ChEBI ID
CHEMBL497689
DrugBank ID
DB08484
TTD ID
D00XCL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fructose-1,6-bisphosphatase (FBP) TTWHDVK F16P1_HUMAN ; F16P2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Allosteric FBPase inhibitors gain 10(5) times in potency when simultaneously binding two neighboring AMP sites. Bioorg Med Chem Lett. 2008 Aug 15;18(16):4708-12.