Details of the Drug

General Information of Drug (ID: DMCA76M)

• Drug Name: Cyclotheonamide E5
• Synonyms: Cyclotheonamide E5; CHEMBL502059

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 855
  Logarithm of the Partition Coefficient (xlogp); 0.7
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C41H62N10O10
  IUPAC Name: N-[(2S)-1-[[(3S,7E,9S,12S,16S,19S)-12-[(2R)-butan-2-yl]-16-[3-(diaminomethylideneamino)propyl]-9-[(3,4-dihydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
  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)CC(C)CC)CC3=CC(=C(C=C3)O)O
  InChI: InChI=1S/C41H62N10O10/c1-6-22(3)18-33(55)46-24(5)36(57)49-28-21-45-32(54)15-13-26(19-25-12-14-30(52)31(53)20-25)47-38(59)34(23(4)7-2)50-39(60)35(56)27(10-8-16-44-41(42)43)48-37(58)29-11-9-17-51(29)40(28)61/h12-15,20,22-24,26-29,34,52-53H,6-11,16-19,21H2,1-5H3,(H,45,54)(H,46,55)(H,47,59)(H,48,58)(H,49,57)(H,50,60)(H4,42,43,44)/b15-13+/t22?,23-,24+,26-,27+,28+,29+,34+/m1/s1
  InChIKey: GPMPQICWVQKULK-TUTRKGMZSA-N
• Cross-matching ID:
  PubChem CID: 44584173
  TTD ID: D0CF3B

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.