Details of the Drug

General Information of Drug (ID: DMXEL56)

• Drug Name: Sulfonamide derivative 12
• Synonyms: PMID30074415-Compound-16
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 444.4
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C21H15F3N4O2S
  IUPAC Name: 4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]benzenesulfonamide
  Canonical SMILES: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)S(=O)(=O)N)C4=CC=C(C=C4)C(F)(F)F
  InChI: InChI=1S/C21H15F3N4O2S/c22-21(23,24)14-7-5-13(6-8-14)19-17-3-1-2-4-18(17)20(28-27-19)26-15-9-11-16(12-10-15)31(25,29)30/h1-12H,(H,26,28)(H2,25,29,30)
  InChIKey: DXRJQXFJLLMHKO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71607911
  TTD ID: D08RPE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase IX (CA-IX)	DTT	CA9	6.08E-15	2.8	7.25

References

• [1] Carbonic anhydrase inhibitors as antitumor/antimetastatic agents: a patent review (2008-2018).Expert Opin Ther Pat. 2018 Oct;28(10):729-740.