decarboxyagelamadin C
AlkaPlorer ID: AK004064
Synonym: None
IUPAC Name: N-[[(2S,3R)-2-(2-amino-1H-imidazol-5-yl)-5-(3-aminopropanoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
Structure
SMILES: C1=CC(=C2C(=C1)O[C@@H]([C@H](N2)CNC(=O)C3=CC(=C(N3)Br)Br)C4=CN=C(N4)N)C(=O)CCN
InChI: InChI=1S/C20H21Br2N7O3/c21-10-6-11(28-18(10)22)19(31)25-7-12-17(13-8-26-20(24)29-13)32-15-3-1-2-9(16(15)27-12)14(30)4-5-23/h1-3,6,8,12,17,27-28H,4-5,7,23H2,(H,25,31)(H3,24,26,29)/t12-,17+/m1/s1
InChIKey: NTRGXEYGZYMFHG-PXAZEXFGSA-N
Reference
Hybrid Pyrrole–Imidazole Alkaloids from the Sponge Agelas sceptrum1
PubChem CID: 127046654
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas sceptrum | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 567.2419999999998
TPSA？: 163.94000000000003
MolLogP？: 2.7207
Number of H-Donors: 6
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Homo sapiens | MCF7 | IC50 | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Homo sapiens | MCF7 | IC90 | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Klebsiella pneumoniae | Klebsiella pneumoniae | MIC | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Micrococcus luteus | Micrococcus luteus | MIC | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Mus musculus | L929 | IC50 | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Mus musculus | L929 | IC90 | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | nan | None | 10.1021/acs.jnatprod.5b00265 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | nan | None | 10.1021/acs.jnatprod.5b00265 |
| None | ADMET | IC50 | nan | None | 10.1021/acs.jnatprod.5b00265 |
| None | ADMET | IC90 | nan | None | 10.1021/acs.jnatprod.5b00265 |
| None | NON-PROTEIN TARGET | IC50 | 44000.0 | nM | 10.1021/acs.jnatprod.5b00265 |
| None | NON-PROTEIN TARGET | IC90 | 130000.0 | nM | 10.1021/acs.jnatprod.5b00265 |