Details of the Drug

General Information of Drug (ID: DMAY4OZ)

• Drug Name: 3-Nitro-benzenesulfonamide
• Synonyms: 3-Nitrobenzenesulfonamide; 121-52-8; Benzenesulfonamide, 3-nitro-; m-Nitrobenzenesulfonamide; 3-Nitrobenzolesulfamide; m-Nitrobenzenesulphonamide; 3-nitrobenzenesulphonamide; 3-Nitro-benzenesulfonamide; Benzenesulfonamide, m-nitro-; 3-nitrobenzene-1-sulfonamide; CHEMBL367035; TXTQURPQLVHJRE-UHFFFAOYSA-N; EINECS 204-477-8; NSC 407487; m-nitrobenzolsulfonamid; 3-nitrophenylsulfonamide; AI3-50018; AC1Q1GYY; 3-nitro-benzenesulfonamid; m-Nitrobenzene sulfonamide; 3-nitrophenyl sulphonamide; 3-nitrobenzene sulfonamide; AC1L26XH

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 202.19
  Logarithm of the Partition Coefficient (xlogp); 0.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C6H6N2O4S
  IUPAC Name: 3-nitrobenzenesulfonamide
  Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)N)[N+](=O)[O-]
  InChI: InChI=1S/C6H6N2O4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H,(H2,7,11,12)
  InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 67138
  CAS Number: 121-52-8
  TTD ID: D07ZHE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

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 II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

References

• [1] Carbonic anhydrase inhibitors: inhibition of human cytosolic isozyme II and mitochondrial isozyme V with a series of benzene sulfonamide derivatives. Bioorg Med Chem Lett. 2004 Nov 15;14(22):5703-7.