Details of the Drug

General Information of Drug (ID: DMH397E)

Drug Name
5-Chlorosalicylic Acid
Synonyms
5-CHLOROSALICYLIC ACID; 5-Chloro-2-hydroxybenzoic acid; 321-14-2; Benzoic acid, 5-chloro-2-hydroxy-; 2-Hydroxy-5-chlorobenzoic acid; 5 CSA; Salicylic acid, 5-chloro-; 5-Chlorosalicyclic acid; 5-chloro salicylic acid; 5-Chloro-2-hydroxy-benzoic acid; UNII-J2YFG68VCZ; CCRIS 4485; EINECS 206-283-9; NSC 30111; J2YFG68VCZ; BRN 2046665; CHEMBL1375; AI3-22259; CHEBI:420128; NKBASRXWGAGQDP-UHFFFAOYSA-N; 5-chloro-salicylic acid; 5-chloro-salicyclic acid; ACMC-209hr2; Oprea1_451559; 5-chloro-2-hydroxy-benzoate; 4-10-00-00207 (Beilstein Handb
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) 172.56
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H5ClO3
IUPAC Name
5-chloro-2-hydroxybenzoic acid
Canonical SMILES
C1=CC(=C(C=C1Cl)C(=O)O)O
InChI
InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey
NKBASRXWGAGQDP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9447
ChEBI ID
CHEMBL1375
CAS Number
321-14-2
TTD ID
D05FMD
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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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.