Details of the Drug

General Information of Drug (ID: DM8HG0K)

• Drug Name: Cyclotheonamide E
• Synonyms: Cyclotheonamide E; CHEMBL507449

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 859
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C43H58N10O9
  IUPAC Name: (2S)-N-[(3S,7E,9S,12S,16S,19S)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]-2-[(2-phenylacetyl)amino]propanamide
  Canonical SMILES: CC[C@@H](C)[C@H]1C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(=O)N1)CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)O
  InChI: InChI=1S/C43H58N10O9/c1-4-25(2)36-40(60)49-29(22-28-14-17-30(54)18-15-28)16-19-34(55)47-24-32(51-38(58)26(3)48-35(56)23-27-10-6-5-7-11-27)42(62)53-21-9-13-33(53)39(59)50-31(37(57)41(61)52-36)12-8-20-46-43(44)45/h5-7,10-11,14-19,25-26,29,31-33,36,54H,4,8-9,12-13,20-24H2,1-3H3,(H,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,58)(H,52,61)(H4,44,45,46)/b19-16+/t25-,26+,29-,31+,32+,33+,36+/m1/s1
  InChIKey: JAVOTTCUBDNFEA-YFQACERUSA-N
• Cross-matching ID:
  PubChem CID: 44584171
  TTD ID: D0D8AK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[1]

References

• [1] Cyclotheonamide E4 and E5, new potent tryptase inhibitors from an Ircinia species of sponge. J Nat Prod. 2002 Mar;65(3):259-61.