Details of the Drug

General Information of Drug (ID: DMQ09J8)

Drug Name

3-mercapto-N-(4-sulfamoyl-phenyl)-propionamide

Synonyms

reduced thio H2a; CHEMBL214201; SCHEMBL5805803; BDBM11041; reduced monomeric thio of compound 2a; AKOS023511640

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)

260.3

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C9H12N2O3S2
IUPAC Name: N-(4-sulfamoylphenyl)-3-sulfanylpropanamide
Canonical SMILES: C1=CC(=CC=C1NC(=O)CCS)S(=O)(=O)N
InChI: InChI=1S/C9H12N2O3S2/c10-16(13,14)8-3-1-7(2-4-8)11-9(12)5-6-15/h1-4,15H,5-6H2,(H,11,12)(H2,10,13,14)
InChIKey: QGPJKQACZFKJBW-UHFFFAOYSA-N

Cross-matching ID

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	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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)

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References

1	Carbonic anhydrase inhibitors: Hypoxia-activatable sulfonamides incorporating disulfide bonds that target the tumor-associated isoform IX. J Med Chem. 2006 Sep 7;49(18):5544-51.