| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286773
Max Phase: Preclinical
Molecular Formula: C26H20N2O5
Molecular Weight: 440.46
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC(c2ccccc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C26H20N2O5/c29-26-22(14-18-6-10-24(11-7-18)27(30)31)16-21(20-4-2-1-3-5-20)17-23(26)15-19-8-12-25(13-9-19)28(32)33/h1-15,21H,16-17H2/b22-14+,23-15+
Standard InChI Key: ACYYHLDLAWZSRL-HOFJZWJUSA-N
Associated Targets(non-human)
B16 5829 Activities
L1210 27553 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: 440.46 | Molecular Weight (Monoisotopic): 440.1372 | AlogP: 6.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 6.90 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.40 |
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):