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]
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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

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]

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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.