Details of the Drug

General Information of Drug (ID: DMXEUDM)

Drug Name

2-Mercapto-N-(4-sulfamoyl-phenyl)-benzamide

Synonyms

N-[4-(Aminosulfonyl)phenyl]-2-Mercaptobenzamide; N-(4-sulfamoylphenyl)-2-sulfanylbenzamide; CHEMBL386049; reduced thio H5a; 2hd6; AC1LA75B; SCHEMBL6227210; BDBM11053; reduced monomeric thio of compound 5a; DB07476; BOS; N-(4-sulfamoylphenyl)-2-sulfanyl-benzamide; 4-(2-mercaptophenylcarboxamido)benzenesulfonamide; N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE

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)

308.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H12N2O3S2
IUPAC Name: N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
Canonical SMILES: C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)S
InChI: InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
InChIKey: MRLVIVXGUGNENL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 462919
DrugBank ID: DB07476
TTD ID: D01EEM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[2]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Recent developments of carbonic anhydrase inhibitors as potential anticancer drugs. J Med Chem. 2008 Jun 12;51(11):3051-6.