| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282111
Max Phase: Preclinical
Molecular Formula: C26H30O5
Molecular Weight: 422.52
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C26H30O5/c1-5-30-22-12-10-18(16-24(22)28-3)14-20-8-7-9-21(26(20)27)15-19-11-13-23(31-6-2)25(17-19)29-4/h10-17H,5-9H2,1-4H3/b20-14+,21-15+
Standard InChI Key: QLYFCZTWXFKCPM-OZNQKUEASA-N
Associated Targets(Human)
AGS (1999 Activities)
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: | 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: 422.52 | Molecular Weight (Monoisotopic): 422.2093 | AlogP: 5.72 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -0.29 |
References
| 1. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
Source
Source(1):