Details of the Drug

General Information of Drug (ID: DMJCXYQ)

• Drug Name: N-(4-Sulfamoyl-phenyl)-isobutyramide
• Synonyms: 2-methyl-N-(4-sulfamoylphenyl)propanamide; Propanamide, N-[4-(aminosulfonyl)phenyl]-2-methyl-; 114841-20-2; CHEMBL23417; ACMC-20mkv1; AC1MM1G7; SCHEMBL13391029; CTK0G0891; BDBM16647; aromatic sulfonamide compound 12; DTXSID70390682; 4-Isobutanamido-benzenesulfonamide; MolPort-006-401-341; ZINC5384022; AKOS003848097; MCULE-4244298519; N-[4-(Aminosulfonyl)phenyl]-2-methylpropanamide, AldrichCPR

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); 242.3
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C10H14N2O3S
  IUPAC Name: 2-methyl-N-(4-sulfamoylphenyl)propanamide
  Canonical SMILES: CC(C)C(=O)NC1=CC=C(C=C1)S(=O)(=O)N
  InChI: InChI=1S/C10H14N2O3S/c1-7(2)10(13)12-8-3-5-9(6-4-8)16(11,14)15/h3-7H,1-2H3,(H,12,13)(H2,11,14,15)
  InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3253857
  ChEBI ID: CHEMBL23417
  CAS Number: 114841-20-2
  TTD ID: D0T2YZ
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_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 XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
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 tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4862-6.