Details of the Drug

General Information of Drug (ID: DMJHTQK)

• Drug Name: TOXIFERINE
• Synonyms: TOXIFERINE; UNII-9M7D9K3OJI; Toxiferine I; 9M7D9K3OJI; CHEBI:9644; Toxiferine I, 2,2',16,16'-tetradehydro-16,16',17,17'-tetrahydro-; C-Toxiferine I; 302-30-7; C40H46N4O2; SCHEMBL3132546; CHEMBL1184078; LS-174284

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); 614.8
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C40H46N4O2+2
  IUPAC Name: (2E)-2-[(1S,9Z,11S,13S,14S,17S,25Z,27S,30S,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
  Canonical SMILES: C[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)C)/[C@@H](C3)/C(=C\\CO)/C1)CC2
  InChI: InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1
  InChIKey: IIYHWTVUYIYKKG-QQRSFBQTSA-N
• Cross-matching ID:
  PubChem CID: 5281411
  ChEBI ID: CHEBI:9644
  CAS Number: 302-30-7
  TTD ID: D0M8JZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Inhibitor	[1]

References

• [1] Pharmacological characteristics and binding modes of caracurine V analogues and related compounds at the neuronal alpha7 nicotinic acetylcholine re... J Med Chem. 2007 Sep 20;50(19):4616-29.