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ID: ALA5267261
Max Phase: Preclinical
Molecular Formula: C22H19NO2
Molecular Weight: 329.40
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1c(-c2ccccc2)c(-c2ccccc2)c2n1CCC2
Standard InChI: InChI=1S/C22H19NO2/c24-20(25)14-13-19-22(17-10-5-2-6-11-17)21(16-8-3-1-4-9-16)18-12-7-15-23(18)19/h1-6,8-11,13-14H,7,12,15H2,(H,24,25)/b14-13+
Standard InChI Key: WIPNTYCUMGNXKO-BUHFOSPRSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
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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 |
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Properties
| Molecular Weight: 329.40 | Molecular Weight (Monoisotopic): 329.1416 | AlogP: 4.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | 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):