Details of the Drug

General Information of Drug (ID: DMDYNBT)

• Drug Name: BS 7840
• Synonyms: BS 7840; CHEMBL380748

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); 331.4
  Topological Polar Surface Area (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C23H25NO
  IUPAC Name: 2-[2-(dimethylamino)ethyl]tetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),3,5,7,12,14,16,18-octaen-2-ol
  Canonical SMILES: CN(C)CCC1(C2=CC=CC=C2CCC3=C1C4=CC=CC=C4C=C3)O
  InChI: InChI=1S/C23H25NO/c1-24(2)16-15-23(25)21-10-6-4-8-18(21)12-14-19-13-11-17-7-3-5-9-20(17)22(19)23/h3-11,13,25H,12,14-16H2,1-2H3
  InChIKey: IUXDSDVOBHKNSE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11964445
  TTD ID: D0J9SO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Debrisoquine 4-hydroxylase (CYP2D6)	TTVG215	CP2D6_HUMAN	Inhibitor	[1]

References

• [1] Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking. J Med Chem. 2006 Apr 20;49(8):2417-30.
• [2] A study of the effects of large doses of glutethimide that were used for self-poisoning during pregnancy on human fetuses. Toxicol Ind Health. 2008 Feb-Mar;24(1-2):69-78.
• [3] Candidate selection and preclinical evaluation of N-tert-butyl isoquine (GSK369796), an affordable and effective 4-aminoquinoline antimalarial for ... J Med Chem. 2009 Mar 12;52(5):1408-15.
• [4] Arylacetamide kappa opioid receptor agonists with reduced cytochrome P450 2D6 inhibitory activity. Bioorg Med Chem Lett. 2005 May 16;15(10):2647-52.
• [5] Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
• [6] Spirocyclic delta opioid receptor agonists for the treatment of pain: discovery of N,N-diethyl-3-hydroxy-4-(spiro[chromene-2,4'-piperidine]-4-yl) b... J Med Chem. 2009 Sep 24;52(18):5685-702.
• [7] Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
• [8] New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
• [9] Imidazole derivatives as new potent and selective 20-HETE synthase inhibitors. Bioorg Med Chem Lett. 2004 Jan 19;14(2):333-6.