Details of the Drug

General Information of Drug (ID: DMQ45WH)

Drug Name
3,5-dichlorosalicylic acid
Synonyms
3,5-DICHLOROSALICYLIC ACID; 3,5-Dichloro-2-hydroxybenzoic acid; 320-72-9; Benzoic acid, 3,5-dichloro-2-hydroxy-; Salicylic acid, 3,5-dichloro-; USAF DO-68; 2-Hydroxy-3,5-dichlorobenzoic acid; 3,5-Dichlorosalicylicacid; UNII-O6PXR32G3V; 3,5-Dichlorosalicyclic acid; HSDB 5562; EINECS 206-281-8; NSC 30109; 3,5-dichloro-2-hydroxy-benzoic acid; BRN 2210803; O6PXR32G3V; AI3-22601; CHEMBL449129; CNJGWCQEGROXEE-UHFFFAOYSA-N; C2U; ACMC-1CUK7; Salicylic acid,5-dichloro-; AC1Q3M9M; WLN: QVR BQ CG EG; DSSTox_RID_80582; DSSTox_CID_24914
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) 207.01
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H4Cl2O3
IUPAC Name
3,5-dichloro-2-hydroxybenzoic acid
Canonical SMILES
C1=C(C=C(C(=C1C(=O)O)O)Cl)Cl
InChI
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
InChIKey
CNJGWCQEGROXEE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9445
ChEBI ID
CHEBI:165214
CAS Number
320-72-9
TTD ID
D06SPO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]
Entamoeba Alcohol dehydrogenase 2 (Entamo ADH2) TTJS7O4 ADH2_ENTHI Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Correlation of binding constants and molecular modelling of inhibitors in the active sites of aldose reductase and aldehyde reductase. Bioorg Med Chem. 2009 Feb 1;17(3):1244-50.