Details of the Drug

General Information of Drug (ID: DMSDVGQ)

• Drug Name: N1,N2-bis(dihydrocaffeoyl)spermine
• Synonyms: Kukoamine A; 75288-96-9; CHEMBL79129; CHEBI:81220; N1,N2-bis(dihydrocaffeoyl)spermine; AC1NSXD9; SCHEMBL16547596; 1,14-Bis(dihydrocaffeoyl)spermine; BDBM50240622; ZINC13513540; AKOS032945995; FT-0686649; C17615; 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide; 3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[3-(3,4-dihydroxy-phenyl)-propionylamino]-propylamino}-butylamino)-propyl]-propionamide

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); 530.7
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C28H42N4O6
  IUPAC Name: 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide
  Canonical SMILES: C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O
  InChI: InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)
  InChIKey: IOLDDENZPBFBHV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5318865
  ChEBI ID: CHEMBL81220
  CAS Number: 75288-96-9
  TTD ID: D0R3TU
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Trypanosoma Trypanothione reductase (Trypano TPR)	TTRTKPV	TYTR_TRYBB	Inhibitor	[1]

References

• [1] The use of natural product scaffolds as leads in the search for trypanothione reductase inhibitors. Bioorg Med Chem. 2008 Jul 15;16(14):6689-95.