| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450653
Max Phase: Preclinical
Molecular Formula: C23H46O6
Molecular Weight: 418.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC[C@@H](O)CCCC[C@@H](O)CC(=O)OCC(O)CO
Standard InChI: InChI=1S/C23H46O6/c1-2-3-4-5-6-7-8-9-10-11-14-20(25)15-12-13-16-21(26)17-23(28)29-19-22(27)18-24/h20-22,24-27H,2-19H2,1H3/t20-,21-,22?/m1/s1
Standard InChI Key: NVLAJKWLQGAHLT-JAZPPYFYSA-N
Associated Targets(Human)
DLD-1 (17511 Activities)
NCI-N87 (850 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KYSE-30 (66 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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: 418.62 | Molecular Weight (Monoisotopic): 418.3294 | AlogP: 3.87 | #Rotatable Bonds: 21 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.17 | Np Likeness Score: 0.95 |
References
| 1. Bloor S, Catchpole O, Mitchell K, Webby R, Davis P.. (2019) Antiproliferative Acylated Glycerols from New Zealand Propolis., 82 (9): [PMID:31429567] [10.1021/acs.jnatprod.8b00562] |
Source
Source(1):