| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4638617
Max Phase: Preclinical
Molecular Formula: C23H24O7
Molecular Weight: 412.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)CO)O4
Standard InChI: InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,11,16,20-21,24H,7,9-10H2,1-3H3/t11?,16-,20-,21+/m1/s1
Standard InChI Key: UXVPFQNHKHDTRK-CUQKVJOJSA-N
Associated Targets(Human)
LNCaP C4-2 165 Activities
LNCaP C4-2B 271 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PNT2 51 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 412.44 | Molecular Weight (Monoisotopic): 412.1522 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.83 | Np Likeness Score: 1.84 |
References
| 1. Russell DA, Bridges HR, Serreli R, Kidd SL, Mateu N, Osberger TJ, Sore HF, Hirst J, Spring DR.. (2020) Hydroxylated Rotenoids Selectively Inhibit the Proliferation of Prostate Cancer Cells., 83 (6): [PMID:32459967] [10.1021/acs.jnatprod.9b01224] |
Source
Source(1):