Details of the Drug

General Information of Drug (ID: DMIPAMW)

Drug Name
1-(2-mercaptoethyl)-3-(m-tolylsulfonyl)urea
Synonyms CHEMBL459135; 1-(2-mercaptoethyl)-3-(m-tolylsulfonyl)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) 274.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H14N2O3S2
IUPAC Name
1-(3-methylphenyl)sulfonyl-3-(2-sulfanylethyl)urea
Canonical SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC(=O)NCCS
InChI
InChI=1S/C10H14N2O3S2/c1-8-3-2-4-9(7-8)17(14,15)12-10(13)11-5-6-16/h2-4,7,16H,5-6H2,1H3,(H2,11,12,13)
InChIKey
CALOUQXNCIXXTN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44587908
ChEBI ID
CHEMBL459135
TTD ID
D0H6WG
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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.