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]
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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
DrugBank ID: DB08484
TTD ID: D00XCL

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)

MIA Detail

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.