Details of the Drug

General Information of Drug (ID: DMXZAH6)

• Drug Name: Trapoxin
• Synonyms: trapoxin A; C34H42N4O6; Cyclo((S)-phenylalanyl-(S)-phenylalanyl-(R)-pipecolinyl-(2S,9S)-2-amino-8-oxo-9,10-epoxydecanoyl); 133155-89-2; Cyclo((S)-gamma-oxo-L-alpha-aminooxiraneoctanoyl-L-phenylalanyl-L-phenylalanyl-D-2-piperidinecarbonyl); AC1L3TK4; SCHEMBL4787967; CHEBI:84057; RF 1023A; LS-172860; J-006317; UNII-GSS8DX555X component GXVXXETYXSPSOA-UFEOFEBPSA-N; (3S,6S,9S,15aR)-6,9-dibenzyl-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}octahydro-2H-pyrido[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10(3H,12H)-tetrone

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 588.7
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C33H40N4O6
  IUPAC Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
  Canonical SMILES: C1C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)[C@@H]5CO5
  InChI: InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1
  InChIKey: LLOKIGWPNVSDGJ-AFBVCZJXSA-N
• Cross-matching ID:
  PubChem CID: 395803
  TTD ID: D0X1CB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histone deacetylase (HDAC)	TTBH0VX	NOUNIPROTAC	Inhibitor	[1]

References

• [1] Histone deacetylase as a new target for cancer chemotherapy. Cancer Chemother Pharmacol. 2001 Aug;48 Suppl 1:S20-6.