Details of the Drug

General Information of Drug (ID: DMJM2H1)

• Drug Name: 4-(benzylideneamino)benzoic acid
• Synonyms: 4-(benzylideneamino)benzoic Acid; CHEMBL567820; 820985-82-8; AC1LEKUN; SCHEMBL11027747; SCHEMBL10354517; ZINC56233; CTK3E2373; DTXSID10350765; MolPort-000-420-278; 4-(a-benzylideneamino)benzoic acid; benzylideneaniline-p-carboxylic acid; STK861975; BDBM50299292; AKOS002162184; MCULE-4796916281; 4-((1E)-2-phenyl-1-azavinyl)benzoic acid; ST45187403; 4-{[(E)-phenylmethylidene]amino}benzoic acid; Benzoic acid, 4-[(E)-(phenylmethylene)amino]-

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); 225.24
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H11NO2
  IUPAC Name: 4-(benzylideneamino)benzoic acid
  Canonical SMILES: C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)O
  InChI: InChI=1S/C14H11NO2/c16-14(17)12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-10H,(H,16,17)
  InChIKey: MREPJQZHXSDMKL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 687887
  CAS Number: 820985-82-8
  TTD ID: D0K4IH

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 II-induced selection of inhibitors from a dynamic combinatorial library of Schiff's bases. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6014-7.