Norbatzelladine A
AlkaPlorer ID: AK081802
Synonym: None
IUPAC Name: 9-[(3R)-1-amino-4-[4-(diaminomethylideneamino)butoxycarbonyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-octyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Structure
SMILES: CCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)OCCCCCCCCC[C@H]4NC(=N)N5CCCC5=C4C(=O)OCCCCNC(=N)N)[C@@H](C)N=C(N1)N23
InChI: InChI=1S/C41H71N9O4/c1-3-4-5-6-10-13-19-30-28-31-22-23-34-35(29(2)46-41(47-30)50(31)34)37(51)53-26-16-12-9-7-8-11-14-20-32-36(33-21-18-25-49(33)40(44)48-32)38(52)54-27-17-15-24-45-39(42)43/h29-32,34-35H,3-28H2,1-2H3,(H2,44,48)(H,46,47)(H4,42,43,45)/t29-,30-,31+,32-,34+,35+/m1/s1
InChIKey: DPZMUSXOHQXFRG-IEIJWRJASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Monanchora arbuscula | Monanchora | Crambeidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Clathria calla | Clathria | Microcionidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 754.0779999999999
TPSA？: 181.25000000000003
MolLogP？: 6.033140000000007
Number of H-Donors: 6
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 2100.0 | nM | 10.1021/np900244g |
| Homo sapiens | A549 | LC50 | 8600.0 | nM | 10.1021/np900244g |
| Homo sapiens | A549 | TGI | 4600.0 | nM | 10.1021/np900244g |
| Homo sapiens | HeLa | TC50 | 4.7 | uM | 10.1021/np900244g |
| Homo sapiens | HT-29 | GI50 | 1600.0 | nM | 10.1021/np900244g |
| Homo sapiens | HT-29 | LC50 | 5700.0 | nM | 10.1021/np900244g |
| Homo sapiens | HT-29 | TGI | 3200.0 | nM | 10.1021/np900244g |
| Homo sapiens | MDA-MB-231 | GI50 | 3800.0 | nM | 10.1021/np900244g |
| Homo sapiens | MDA-MB-231 | LC50 | 11400.0 | nM | 10.1021/np900244g |
| Homo sapiens | MDA-MB-231 | TGI | 6400.0 | nM | 10.1021/np900244g |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 200.0 | nM | 10.1021/np900244g |
| None | Unchecked | Selectivity Index | 23.5 | None | 10.1021/np900244g |