N-[(6S,7S)-13-(4-methoxyphenyl)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),10,12-trien-6-yl]cyclopentanecarboxamide
AlkaPlorer ID: AK150562
Synonym: None
IUPAC Name: N-[(6aS,7S)-2-(4-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]cyclopentanecarboxamide
Structure
SMILES: COC1=CC=C(C2=CC=C3NC(=O)[C@@H]4[C@@H](NC(=O)C5CCCC5)CCN4C(=O)C3=C2)C=C1
InChI: InChI=1S/C25H27N3O4/c1-32-18-9-6-15(7-10-18)17-8-11-20-19(14-17)25(31)28-13-12-21(22(28)24(30)26-20)27-23(29)16-4-2-3-5-16/h6-11,14,16,21-22H,2-5,12-13H2,1H3,(H,26,30)(H,27,29)/t21-,22-/m0/s1
InChIKey: RVAWDGZZQKSGKM-VXKWHMMOSA-N
Reference
Analysis of free and metabolized microcystins in samples following a bird mortality event
PubChem CID: 11941393
SuperNatural Ⅲ: SN0336028-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 433.5080000000003
TPSA？: 87.74000000000001
MolLogP？: 3.203800000000002
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | Inhibition | 31.0 | % | 10.6019/CHEMBL4888484 |
| Plasmodium falciparum | Plasmodium falciparum | Z score | -3.55 | None | 10.6019/CHEMBL4888484 |