| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289357
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2c(-c3ccccc3)c3n(c2/C=C/C(=O)O)CCC3)cc1
Standard InChI: InChI=1S/C22H20N2O2/c23-17-10-8-16(9-11-17)22-19(12-13-20(25)26)24-14-4-7-18(24)21(22)15-5-2-1-3-6-15/h1-3,5-6,8-13H,4,7,14,23H2,(H,25,26)/b13-12+
Standard InChI Key: DYEWHCHOOWMKCL-OUKQBFOZSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 344.41 | Molecular Weight (Monoisotopic): 344.1525 | AlogP: 4.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.25 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.76 | CX Basic pKa: 3.63 | CX LogP: 3.66 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.23 |
References
| 1. Gouda AM, Abdelazeem AH.. (2016) An integrated overview on pyrrolizines as potential anti-inflammatory, analgesic and antipyretic agents., 114 [PMID:26994693] [10.1016/j.ejmech.2016.01.055] |
Source
Source(1):