Details of the Drug

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
• #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: CHEMBL220779
  CAS Number: 610-02-6
  TTD ID: D0E9NT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA 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
L-selectin (SELL)	TT2IYXF	LYAM1_HUMAN	Inhibitor	[1]
P-selectin (SELP)	TTE5VG0	LYAM3_HUMAN	Inhibitor	[1]

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

References

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