| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3287583
Max Phase: Preclinical
Molecular Formula: C26H54O6
Molecular Weight: 462.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CCO
Standard InChI: InChI=1S/C26H54O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)18-24(30)20-26(32)21-25(31)19-23(29)16-17-27/h22-32H,2-21H2,1H3/t22-,23-,24+,25-,26+/m0/s1
Standard InChI Key: GNQCSQSVBSHRJS-HEXNFIEUSA-N
Associated Targets(Human)
Programmed cell death protein 4 60 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HT-29 80576 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: Small molecule | 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 |
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Properties
| Molecular Weight: 462.71 | Molecular Weight (Monoisotopic): 462.3920 | AlogP: 4.22 | #Rotatable Bonds: 24 |
| Polar Surface Area: 121.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.12 | Np Likeness Score: 0.80 |
References
| 1. Cuccarese MF, Wang Y, Beuning PJ, O'Doherty GA.. (2014) Cryptocaryol Structure-Activity Relationship Study of Cancer Cell Cytotoxicity and Ability to Stabilize PDCD4., 5 (5): [PMID:24900873] [10.1021/ml4005039] |
Source
Source(1):