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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL447810
TTD ID
D0BR1D
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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]
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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
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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.