| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277651
Max Phase: Preclinical
Molecular Formula: C28H26O5
Molecular Weight: 442.51
Associated Items:
Representations
Canonical SMILES: C#CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC#C)c(OC)c3)C2=O)cc1OC
Standard InChI: InChI=1S/C28H26O5/c1-5-14-32-24-12-10-20(18-26(24)30-3)16-22-8-7-9-23(28(22)29)17-21-11-13-25(33-15-6-2)27(19-21)31-4/h1-2,10-13,16-19H,7-9,14-15H2,3-4H3/b22-16+,23-17+
Standard InChI Key: XHJOCMBZNLRDAF-LKNRODPVSA-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: 442.51 | Molecular Weight (Monoisotopic): 442.1780 | AlogP: 4.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -0.41 |
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):