General Information of Drug (ID: DMWHK35)

Drug Name
2,3,4-trihydroxybenzoic acid
Synonyms
2,3,4-TRIHYDROXYBENZOIC ACID; 610-02-6; 4-Pyrogallolcarboxylic acid; Pyrogallolcarboxylic acid; 2,3,4-Trihydroxybenzoate; Pyrogallol-4-carboxylic acid; UNII-AD1ID2JF5O; Benzoic acid, trihydroxy-; Benzoic acid, 2,3,4-trihydroxy-; 2,3,4-Trihydroxybenzene carboxylic acid; EINECS 210-205-9; NSC 27436; AD1ID2JF5O; BRN 2210807; CHEMBL220779; CHEBI:88714; 2,3,4-Trihydroxybenzoic acid, 97%; AK-94172; W-105210; pyrogallolcarboxylate; trihydroxybenzoic acid; 2,4-Trihydroxybenzoate; AC1L1YC0; 2,4-Trihydroxybenzoic acid; Oprea1_870375
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) 1.1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C7H6O5
IUPAC Name
2,3,4-trihydroxybenzoic acid
Canonical SMILES
C1=CC(=C(C(=C1C(=O)O)O)O)O
InChI
InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey
BRRSNXCXLSVPFC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11874
ChEBI ID
CHEBI:88714
CAS Number
610-02-6
TTD ID
D0E9NT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
L-selectin (SELL) TT2IYXF LYAM1_HUMAN Inhibitor [1]
P-selectin (SELP) TTE5VG0 LYAM3_HUMAN 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
L-selectin (SELL) DTT SELL 1.86E-36 1.26 2.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Rational design of novel, potent small molecule pan-selectin antagonists. J Med Chem. 2007 Mar 22;50(6):1101-15.