Details of the Drug

General Information of Drug (ID: DM7QX03)

• Drug Name: N-(4-sulfamoylphenylethyl)-4-sulfamoylbenzamide
• Synonyms: CHEMBL51668; Benzamide, 4-(aminosulfonyl)-N-[2-[4-(aminosulfonyl)phenyl]ethyl]-; 361438-75-7; 4-sulfamoyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide; CTK1B0192; BDBM11635; DTXSID30439107; AKOS001421782

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); 383.4
  Logarithm of the Partition Coefficient (xlogp); 0.2
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C15H17N3O5S2
  IUPAC Name: 4-sulfamoyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
  Canonical SMILES: C1=CC(=CC=C1CCNC(=O)C2=CC=C(C=C2)S(=O)(=O)N)S(=O)(=O)N
  InChI: InChI=1S/C15H17N3O5S2/c16-24(20,21)13-5-1-11(2-6-13)9-10-18-15(19)12-3-7-14(8-4-12)25(17,22)23/h1-8H,9-10H2,(H,18,19)(H2,16,20,21)(H2,17,22,23)
  InChIKey: DTWPVNTYGDBHCV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10385283
  CAS Number: 361438-75-7
  TTD ID: D07YSQ

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]

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

References

• [1] Pteridine-sulfonamide conjugates as dual inhibitors of carbonic anhydrases and dihydrofolate reductase with potential antitumor activity. Bioorg Med Chem. 2010 Jul 15;18(14):5081-9.