Details of the Drug

General Information of Drug (ID: DMI785L)

• Drug Name: 3-hydroxy-2-methoxybenzaldehyde
• Synonyms: 3-hydroxy-2-methoxybenzaldehyde; 66495-88-3; CHEMBL507918; 3-hydroxy-2-methoxy-benzaldehyde; hydroxy-methoxy-benzaldehyde; SCHEMBL470709; 2-methoxy-3-hydroxybenzaldehyde; CTK1J4694; DTXSID70473025; GRIWJVSWLJHHEM-UHFFFAOYSA-N; MolPort-002-462-004; Benzaldehyde,3-hydroxy-2-methoxy-; KS-00000B2L; Benzaldehyde, 3-hydroxy-2-methoxy-; ZINC12505037; BDBM50266963; 5891AJ; AKOS000119267; MB03871; SY025931; CS-11591; KB-236283; MFCD06656119 (95%)

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); 152.15
  Logarithm of the Partition Coefficient (xlogp); 1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H8O3
  IUPAC Name: 3-hydroxy-2-methoxybenzaldehyde
  Canonical SMILES: COC1=C(C=CC=C1O)C=O
  InChI: InChI=1S/C8H8O3/c1-11-8-6(5-9)3-2-4-7(8)10/h2-5,10H,1H3
  InChIKey: GRIWJVSWLJHHEM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11804953
  CAS Number: 66495-88-3
  TTD ID: D0C9ZY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_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
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

References

• [1] Carbonic anhydrase inhibitors. Inhibition of human erythrocyte isozymes I and II with a series of antioxidant phenols. Bioorg Med Chem. 2009 Apr 15;17(8):3207-11.