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]
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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: CHEBI:420128
CAS Number: 321-14-2
TTD ID: D05FMD

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.