| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288912
Max Phase: Preclinical
Molecular Formula: C26H22O3
Molecular Weight: 382.46
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC#C)cc3)C2=O)cc1
Standard InChI: InChI=1S/C26H22O3/c1-3-16-28-24-12-8-20(9-13-24)18-22-6-5-7-23(26(22)27)19-21-10-14-25(15-11-21)29-17-4-2/h1-2,8-15,18-19H,5-7,16-17H2/b22-18+,23-19+
Standard InChI Key: RGEAECCDOHHTAA-DPIBHUQISA-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: 382.46 | Molecular Weight (Monoisotopic): 382.1569 | AlogP: 4.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.54 |
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):