N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-{[(prop-2-yn-1-yl)carbamoyl]methyl}-4H,5H,6H,7H,8aH,9H-naphtho[2,3-d][1,3]thiazol-2-yl]-2,2-dimethylpropanamide
AlkaPlorer ID: AK159380
Synonym: None
IUPAC Name: N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-2,2-dimethylpropanamide
Structure
SMILES: C#CCNC(=O)C[C@@H]1C2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)SC(NC(=O)C(C)(C)C)=N2
InChI: InChI=1S/C24H35N3O4S/c1-7-10-25-18(30)11-14-19-15(32-21(26-19)27-20(31)22(2,3)4)12-16-23(14,5)9-8-17(29)24(16,6)13-28/h1,14,16-17,28-29H,8-13H2,2-6H3,(H,25,30)(H,26,27,31)/t14-,16+,17-,23+,24+/m1/s1
InChIKey: XEJATAZXBCGTMN-MDFKHGOCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 461.6280000000002
TPSA？: 111.55
MolLogP？: 2.6827000000000005
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | Inhibition | 9.0 | % | 10.6019/CHEMBL4888484 |
| Plasmodium falciparum | Plasmodium falciparum | Z score | -1.02 | None | 10.6019/CHEMBL4888484 |