Details of the Drug

General Information of Drug (ID: DME45J8)

• Drug Name: N-(pentafluorophenyl)sulfamide
• Synonyms: N-(pentafluorophenyl)sulfamide; CHEMBL169486

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); 262.16
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C6H3F5N2O2S
  IUPAC Name: 1,2,3,4,5-pentafluoro-6-(sulfamoylamino)benzene
  Canonical SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)NS(=O)(=O)N
  InChI: InChI=1S/C6H3F5N2O2S/c7-1-2(8)4(10)6(5(11)3(1)9)13-16(12,14)15/h13H,(H2,12,14,15)
  InChIKey: UPYNRFQXRYOBBD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44380941
  TTD ID: D0PA5L

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]
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 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: synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, IX, and XII with N-hydroxy... Bioorg Med Chem Lett. 2005 May 2;15(9):2353-8.