N,N'-Bis(3-aminopropyl)-1,4-butanediamine; N1,N14-Bis(3,5-dibromo-4-methoxy-E-cinnamoyl)
AlkaPlorer ID: AK290674
Synonym: Ianthelliformisamine C
IUPAC Name: (E)-3-(3,5-dibromo-4-methoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]propylamino]butylamino]propyl]prop-2-enamide
Structure
SMILES: COC1=C(Br)C=C(/C=C/C(=O)NCCCNCCCCNCCCNC(=O)/C=C/C2=CC(Br)=C(OC)C(Br)=C2)C=C1Br
InChI: InChI=1S/C30H38Br4N4O4/c1-41-29-23(31)17-21(18-24(29)32)7-9-27(39)37-15-5-13-35-11-3-4-12-36-14-6-16-38-28(40)10-8-22-19-25(33)30(42-2)26(34)20-22/h7-10,17-20,35-36H,3-6,11-16H2,1-2H3,(H,37,39)(H,38,40)/b9-7+,10-8+
InChIKey: YHBLZPCROBSJLL-FIFLTTCUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Suberea ianthelliformis | Suberea | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 838.2740000000002
TPSA？: 100.72
MolLogP？: 6.452400000000005
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC90 | 12500.0 | nM | 10.1039/C4MD00310A |
| Mycobacterium tuberculosis | Uncharacterized protein Rv1284/MT1322 | deltaTm | 1.0 | K | 10.1039/C4MD00310A |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | IC50 | 8900.0 | nM | 10.1021/np300147d |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 17500.0 | nM | 10.1021/np300147d |
| Staphylococcus aureus | Staphylococcus aureus | IC50 | 4100.0 | nM | 10.1021/np300147d |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 8750.0 | nM | 10.1021/np300147d |
| None | Unchecked | Activity | nan | None | 10.1039/C4MD00310A |
| None | Unchecked | Inhibition | nan | % | 10.1039/C4MD00310A |
| None | Unchecked | Ki | 16000.0 | nM | 10.1039/C4MD00310A |