Details of the Drug

General Information of Drug (ID: DMIJ4VZ)

• Drug Name: 4,6-Dinitro salicylic acid
• Synonyms: 4,6-Dinitro salicylic acid; 4,6-dinitrosalicylic acid; CHEMBL447810; 65841-03-4; SCHEMBL8633874; 6-hydroxy-2,4-dinitrobenzoic acid; 2-Hydroxy-4,6-dinitrobenzoic acid

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); 228.12
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C7H4N2O7
  IUPAC Name: 2-hydroxy-4,6-dinitrobenzoic acid
  Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])C(=O)O)O)[N+](=O)[O-]
  InChI: InChI=1S/C7H4N2O7/c10-5-2-3(8(13)14)1-4(9(15)16)6(5)7(11)12/h1-2,10H,(H,11,12)
  InChIKey: AQBLBIVMAAUENI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 13443185
  TTD ID: D0BR1D

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]

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

References

• [1] In vitro inhibition of salicylic acid derivatives on human cytosolic carbonic anhydrase isozymes I and II. Bioorg Med Chem. 2008 Oct 15;16(20):9101-5.