Compound Detail
CHEMBL4470531
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CC1(C)CC[C@]2(C(=O)OCCCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4470531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZXVRVSXBGESIC-QZUHWTNASA-N |
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
601.9
MW (Da)
8.46
ALogP
6
HBA
1
HBD
98.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718182 | 10.1021/acs.jnatprod.9b00659 | A549 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | MDA-MB-231 | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | KB | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | Unchecked | 1 |
| 31718182 | 10.1021/acs.jnatprod.9b00659 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine