Details of the Drug

General Information of Drug (ID: DM7WFR0)

• Drug Name: VUFB-11502
• Synonyms: Ciadox; Ciadox [INN]; Cyadox; Ciadoxum [INN-Latin]; SCHEMBL1817373; VUFB 11502; 2-formylquinoxaline-1,4-dioxide cyanoacetylhydrazone; 65884-46-0; ACETIC ACID, CYANO-, (2-QUINOXALINYLMETHYLENE)HYDRAZIDE, N,N-DIOXIDE; BRN 0826894; C12H8N5O3; Cyanoacetic acid (2-quinoxalinylmethylene)hydrazide, N(sup 1),N(sup 4)-dioxide; Cyanoacetylhydrazone 2-formylquinoxaline-1,4-dioxide; EINECS 265-963-3; N'-(2-Chinoxalinylmethylen)cyanacetohydrazid 1,4-dioxid; SCHEMBL10793569
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 271.23
  Logarithm of the Partition Coefficient (xlogp); -1.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C12H9N5O3
  IUPAC Name: 2-cyano-N-[(E)-(1,4-dioxidoquinoxaline-1,4-diium-2-yl)methylideneamino]acetamide
  Canonical SMILES: C1=CC=C2C(=C1)[N+](=CC(=[N+]2[O-])C=NNC(=O)CC#N)[O-]
  InChI: MBCZYLSVSCJJJQ-VGOFMYFVSA-N
  InChIKey: 1S/C12H9N5O3/c13-6-5-12(18)15-14-7-9-8-16(19)10-3-1-2-4-11(10)17(9)20/h1-4,7-8H,5H2,(H,15,18)/b14-7+
• Cross-matching ID:
  PubChem CID: 135412736
  CAS Number: 65884-46-0
  INTEDE ID: DR2704

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[1]
Aldehyde oxidase (AOX1)	DEAWHS8	AOXA_HUMAN	Substrate	[1]
NADPH-dependent carbonyl reductase 1 (CBR1)	DE9JFMC	CBR1_HUMAN	Substrate	[1]

References

• [1] The critical role of oxidative stress in the toxicity and metabolism of quinoxaline 1,4-di-N-oxides in vitro and in vivo. Drug Metab Rev. 2016 May;48(2):159-82.