85819-66-5
AlkaPlorer ID: AK035492
Synonym: '(-)-Psammaplysin A', 'Psammaplysin A'
IUPAC Name: (4R,5R)-N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(CCN)C=C1Br)[C@H]2O
InChI: InChI=1S/C21H23Br4N3O6/c1-31-17-14(24)9-21(33-10-15(17)25)19(29)16(28-34-21)20(30)27-5-2-6-32-18-12(22)7-11(3-4-26)8-13(18)23/h7-8,10,19,29H,2-6,9,26H2,1H3,(H,27,30)/t19-,21-/m1/s1
InChIKey: XVHHFAJHWSIGJS-TZIWHRDSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Suberea | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 733.046
TPSA？: 124.63
MolLogP？: 3.9508000000000014
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | ACHN | GI50 | 5100.0 | nM | 10.1021/np400448y |
| Homo sapiens | HCT-15 | GI50 | 3900.0 | nM | 10.1021/np400448y |
| Homo sapiens | MDA-MB-231 | GI50 | 4300.0 | nM | 10.1021/np400448y |
| Homo sapiens | NCI-H23 | GI50 | 12400.0 | nM | 10.1021/np400448y |
| Homo sapiens | NUGC-3 | GI50 | 3800.0 | nM | 10.1021/np400448y |
| Homo sapiens | PC-3 | GI50 | 6900.0 | nM | 10.1021/np400448y |