Details of the Drug

General Information of Drug (ID: DMR5NLM)

• Drug Name: 4-methylphenyl-difluoromethanesulfonamide
• Synonyms: 4-methylphenyl-difluoromethanesulfonamide; CHEMBL199464; 803728-11-2; CTK5E7727; DTXSID60658763; BDBM50175011; AKOS027416710; Benzenemethanesulfonamide,a,a-difluoro-4-methyl-; 1,1-Difluoro-1-(4-methylphenyl)methanesulfonamide

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); 221.23
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C8H9F2NO2S
  IUPAC Name: difluoro-(4-methylphenyl)methanesulfonamide
  Canonical SMILES: CC1=CC=C(C=C1)C(F)(F)S(=O)(=O)N
  InChI: InChI=1S/C8H9F2NO2S/c1-6-2-4-7(5-3-6)8(9,10)14(11,12)13/h2-5H,1H3,(H2,11,12,13)
  InChIKey: QPMHTUPJLAWJAW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44405177
  CAS Number: 803728-11-2
  TTD ID: D06GPL

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 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] Carbonic anhydrase inhibitors: inhibition of the human isozymes I, II, VA, and IX with a library of substituted difluoromethanesulfonamides. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5192-6.