Details of the Drug

General Information of Drug (ID: DM2S496)

• Drug Name: Redoxal
• Synonyms: 52962-95-5; MLS000736810; NSC73735; UNII-Q0VK2156M5; N,N'-BIS(o-CARBOXYPHENYL)-o-DIANISIDINE; Q0VK2156M5; SMR000528333; 2,2'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)diimino)bis-benzoic acid; Benzoic acid, 2,2'-((3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl)diimino)bis-; 2-[4-[4-(2-carboxyanilino)-3-methoxyphenyl]-2-methoxyanilino]benzoic acid; 2-[4-[4-(2-carboxyanilino)-3-methoxy-phenyl]-2-methoxy-anilino]benzoic acid; 2-[(4-{4-[(2-carboxyphenyl)amino]-3-methoxyphenyl}-2-methoxyphenyl)amino]benzoic acid; Mini-antibody(scFv)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 484.5
  Logarithm of the Partition Coefficient (xlogp); 6.7
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C28H24N2O6
  IUPAC Name: 2-[4-[4-(2-carboxyanilino)-3-methoxyphenyl]-2-methoxyanilino]benzoic acid
  Canonical SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC3=CC=CC=C3C(=O)O)OC)NC4=CC=CC=C4C(=O)O
  InChI: InChI=1S/C28H24N2O6/c1-35-25-15-17(11-13-23(25)29-21-9-5-3-7-19(21)27(31)32)18-12-14-24(26(16-18)36-2)30-22-10-6-4-8-20(22)28(33)34/h3-16,29-30H,1-2H3,(H,31,32)(H,33,34)
  InChIKey: IQZIRNIZQHVBMB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 72571
  CAS Number: 52962-95-5
  TTD ID: D0B1SW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Not Available	[2]
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

References

• [1] Malarial dihydroorotate dehydrogenase. Substrate and inhibitor specificity. J Biol Chem. 2002 Nov 1;277(44):41827-34.
• [2] A new human antitumor immunoreagent specific for ErbB2. Clin Cancer Res. 2002 Jun;8(6):1710-9.