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
Structure
3D MOL 2D MOL
#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
CHEBI:81220
CAS Number
75288-96-9
TTD ID
D0R3TU

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.