Pretazettine
AlkaPlorer ID: AK001955
Synonym: None
IUPAC Name: (1S,13R,16S,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-11-ol
Structure
SMILES: CO[C@@H]1C=C[C@@]23C4=CC5=C(C=C4C(O)O[C@H]2CN(C)[C@H]3C1)OCO5
InChI: InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17?,18+/m1/s1
InChIKey: KLJOYDMUWKSYBP-WXNLUCNWSA-N
Source
Properties Information
Molecule Weight: 331.3680000000001
TPSA？: 60.39
MolLogP？: 1.3316999999999997
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| dengue virus type 4 | dengue virus type 4 | IC50 | nan | None | 10.1021/np50089a003 |
| Japanese encephalitis virus | Japanese encephalitis virus | IC50 | 0.6 | ug.mL-1 | 10.1021/np50089a003 |
| Mus musculus | Monoamine oxidase A | Activity | nan | None | 10.1021/jm800656v |
| Punta Toro virus | Punta Toro virus | IC50 | 0.61 | ug.mL-1 | 10.1021/np50089a003 |
| Rift Valley fever virus | Rift Valley fever virus | IC50 | 2.9 | ug.mL-1 | 10.1021/np50089a003 |
| Sandfly fever Sicilian virus | Sandfly fever Sicilian virus | IC50 | 0.82 | ug.mL-1 | 10.1021/np50089a003 |
| Yellow fever virus | Yellow fever virus | IC50 | 0.5 | ug.mL-1 | 10.1021/np50089a003 |
| None | ADMET | TI | 3.0 | None | 10.1021/np50089a003 |
| None | ADMET | TI | 3.5 | None | 10.1021/np50089a003 |
| None | ADMET | TI | 3.7 | None | 10.1021/np50089a003 |
| None | ADMET | TI | 3.8 | None | 10.1021/np50089a003 |
| None | ADMET | TI | 5.6 | None | 10.1021/np50089a003 |