Details of the Drug

General Information of Drug (ID: DM2E5VZ)

• Drug Name: Cyclotheonamide E4
• Synonyms: cyclotheonamide E4; CHEMBL448961

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); 839
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 14
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C41H62N10O9
  IUPAC Name: N-[(2S)-1-[[(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]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
  InChI: InChI=1S/C41H62N10O9/c1-6-23(3)20-33(54)46-25(5)36(56)49-30-22-45-32(53)17-14-27(21-26-12-15-28(52)16-13-26)47-38(58)34(24(4)7-2)50-39(59)35(55)29(10-8-18-44-41(42)43)48-37(57)31-11-9-19-51(31)40(30)60/h12-17,23-25,27,29-31,34,52H,6-11,18-22H2,1-5H3,(H,45,53)(H,46,54)(H,47,58)(H,48,57)(H,49,56)(H,50,59)(H4,42,43,44)/b17-14+/t23?,24-,25+,27-,29+,30+,31+,34+/m1/s1
  InChIKey: SJGLOQSIMVYUEK-BJQFAPFESA-N
• Cross-matching ID:
  PubChem CID: 44584172
  TTD ID: D0M1AC

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.