| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3287580
Max Phase: Preclinical
Molecular Formula: C28H56O7
Molecular Weight: 504.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCC[C@@H](C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CCO)OC(C)=O
Standard InChI: InChI=1S/C28H56O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28(35-23(2)30)22-27(34)21-26(33)20-25(32)19-24(31)17-18-29/h24-29,31-34H,3-22H2,1-2H3/t24-,25-,26-,27-,28-/m0/s1
Standard InChI Key: STRWOHNVFAKPEX-XLIKFSOKSA-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 |
|---|
Properties
| Molecular Weight: 504.75 | Molecular Weight (Monoisotopic): 504.4026 | AlogP: 4.79 | #Rotatable Bonds: 25 |
| Polar Surface Area: 127.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.09 | Np Likeness Score: 1.25 |
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):