Details of the Drug

General Information of Drug (ID: DMZNUDT)

• Drug Name: Aurachin
• Synonyms: Aurachin E; aurachin
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 404.5
  Logarithm of the Partition Coefficient (xlogp); 6.4
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C26H32N2O2
  IUPAC Name: 11-methyl-10-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-2,9-dione
  Canonical SMILES: CC1=C(C(=O)C2=C3N1C(=O)NC3=CC=C2)CC=C(C)CCC=C(C)CCC=C(C)C
  InChI: CQZZUPSXBXLXRM-CFBAGHHKSA-N
  InChIKey: 1S/C26H32N2O2/c1-17(2)9-6-10-18(3)11-7-12-19(4)15-16-21-20(5)28-24-22(25(21)29)13-8-14-23(24)27-26(28)30/h8-9,11,13-15H,6-7,10,12,16H2,1-5H3,(H,27,30)/b18-11+,19-15+
• Cross-matching ID:
  PubChem CID: 13746957
  CAS Number: 113366-10-2
  INTEDE ID: DR2680

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 RauA (rauA) Main DME	DE1OW2F	S6BVH1_RHOER	Substrate	[1], [2]

References

• [1] Structure of the quinoline N-hydroxylating cytochrome P450 RauA, an essential enzyme that confers antibiotic activity on aurachin alkaloids. FEBS Lett. 2014 Jan 3;588(1):105-10.
• [2] Rhodococcus erythropolis encephalitis in patient receiving rituximab. Emerg Infect Dis. 2012 Aug;18(8):1377-9.