Details of the Drug

General Information of Drug (ID: DM6Y3A0)

Drug Name
GALLICACID
Synonyms
Gallic acid; 3,4,5-Trihydroxybenzoic acid; 149-91-7; gallate; Benzoic acid, 3,4,5-trihydroxy-; Gallic acid, tech.; GALOP; Pyrogallol-5-carboxylic acid; Kyselina gallova; HSDB 2117; 3,4,5-Trihydroxybenzoate; CCRIS 5523; Kyselina gallova [Czech]; Gallic acid polymer; UNII-632XD903SP; NSC 674319; Gallicum acidum; CHEBI:30778; AI3-16412; Kyselina 3,4,5-trihydroxybenzoova; EINECS 205-749-9; NSC 20103; BRN 2050274; GALLIC ACID ANHYDROUS; Kyselina 3,4,5-trihydroxybenzoova [Czech]; CHEMBL288114; LNTHITQWFMADLM-UHFFFAOYSA-N; 632XD903SP
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) 170.12
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H6O5
IUPAC Name
3,4,5-trihydroxybenzoic acid
Canonical SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O
InChI
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey
LNTHITQWFMADLM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
370
ChEBI ID
CHEMBL288114
CAS Number
149-91-7
TTD ID
D0Y3TZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carbonic anhydrase (CA) TTUNARX NOUNIPROTAC Inhibitor [2]
Carbonic anhydrase I (CA-I) TTHQPL7 CAH1_HUMAN Inhibitor [2]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [2]
Carbonic anhydrase IV (CA-IV) TTZHA0O CAH4_HUMAN Inhibitor [2]
Carbonic anhydrase IX (CA-IX) TT2LVK8 CAH9_HUMAN Inhibitor [2]
Carbonic anhydrase VI (CA-VI) TTCFSPE CAH6_HUMAN Inhibitor [2]
Carbonic anhydrase XII (CA-XII) TTSYM0R CAH12_HUMAN Inhibitor [2]
Carbonic anhydrase XIV (CA-XIV) TTEYTKG CAH14_HUMAN Inhibitor [2]
P-selectin (SELP) TTE5VG0 LYAM3_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
2-oxoglutarate and iron-dependent oxygenase JMJD4 (JMJD4) OTYZGH63 JMJD4_HUMAN Gene/Protein Processing [4]
3-ketodihydrosphingosine reductase (KDSR) OTCIES3H KDSR_HUMAN Gene/Protein Processing [4]
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (PFKFB3) OT25JBA3 F263_HUMAN Gene/Protein Processing [4]
A-kinase anchor protein 13 (AKAP13) OTOZAR14 AKP13_HUMAN Gene/Protein Processing [4]
Abl interactor 1 (ABI1) OT5H4M62 ABI1_HUMAN Gene/Protein Processing [4]
Actin-binding protein WASF1 OT8C9841 WASF1_HUMAN Gene/Protein Processing [4]
Actin-related protein 2/3 complex subunit 4 (ARPC4) OT0ZE01B ARPC4_HUMAN Gene/Protein Processing [4]
Activating molecule in BECN1-regulated autophagy protein 1 (AMBRA1) OTY0YGT9 AMRA1_HUMAN Gene/Protein Processing [4]
Acyl-CoA dehydrogenase family member 10 (ACAD10) OTFAG3M0 ACD10_HUMAN Gene/Protein Processing [4]
Adhesion G protein-coupled receptor B2 (ADGRB2) OTOCY7XY AGRB2_HUMAN Gene/Protein Processing [4]
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
Carbonic anhydrase IV (CA-IV) DTT CA4 1.58E-77 -2.02 -1.77
Carbonic anhydrase XII (CA-XII) DTT CA12 3.29E-21 1.27 1.02
Carbonic anhydrase I (CA-I) DTT CA1 5.23E-14 -0.11 -0.41
Carbonic anhydrase XIV (CA-XIV) DTT CA14 5.79E-07 -0.09 -0.16
Carbonic anhydrase VI (CA-VI) DTT CA6 3.64E-10 -0.17 -0.37
Carbonic anhydrase II (CA-II) DTT CA2 7.95E-08 0.52 0.33
Carbonic anhydrase IX (CA-IX) DTT CA9 1.12E-10 -0.03 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5549).
2 Carbonic anhydrase inhibitors. Inhibition of mammalian isoforms I-XIV with a series of natural product polyphenols and phenolic acids. Bioorg Med Chem. 2010 Mar 15;18(6):2159-2164.
3 Rational design of novel, potent small molecule pan-selectin antagonists. J Med Chem. 2007 Mar 22;50(6):1101-15.
4 Gene expression profile analysis of gallic acid-induced cell death process. Sci Rep. 2021 Aug 18;11(1):16743. doi: 10.1038/s41598-021-96174-1.