Details of the Drug

General Information of Drug (ID: DMF3DBE)

Drug Name

3-amino-2-(benzylideneamino)-5-mercaptophenol

Synonyms

CHEMBL468589; 3-amino-2-(benzylideneamino)-5-mercaptophenol

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)

244.31

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H12N2OS
IUPAC Name: 3-amino-2-(benzylideneamino)-5-sulfanylphenol
Canonical SMILES: C1=CC=C(C=C1)C=NC2=C(C=C(C=C2O)S)N
InChI: InChI=1S/C13H12N2OS/c14-11-6-10(17)7-12(16)13(11)15-8-9-4-2-1-3-5-9/h1-8,16-17H,14H2
InChIKey: ZHJMODAVTYPZRG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DNA ligase (Bact ligA)	TTGX0HR	DNLJ_ECOLI	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem. 2008 Aug 14;51(15):4553-62.