| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277078
Max Phase: Preclinical
Molecular Formula: C22H20ClNO
Molecular Weight: 349.86
Associated Items:
Representations
Canonical SMILES: Cc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CC(C)(C)C2=O
Standard InChI: InChI=1S/C22H20ClNO/c1-14-18(16-9-11-17(23)12-10-16)19(15-7-5-4-6-8-15)20-21(25)22(2,3)13-24(14)20/h4-12H,13H2,1-3H3
Standard InChI Key: SAWAFPHKXWZASY-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Arachidonate 5-lipoxygenase 6568 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 |
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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: 349.86 | Molecular Weight (Monoisotopic): 349.1233 | AlogP: 6.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 22.00 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -0.09 |
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):