| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289423
Max Phase: Preclinical
Molecular Formula: C21H20ClNO2S
Molecular Weight: 385.92
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)s3)c(CC(=O)O)n2C1
Standard InChI: InChI=1S/C21H20ClNO2S/c1-21(2)11-15-19(13-6-4-3-5-7-13)20(16-8-9-17(22)26-16)14(10-18(24)25)23(15)12-21/h3-9H,10-12H2,1-2H3,(H,24,25)
Standard InChI Key: OEIOSWJZMFRLOA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 385.92 | Molecular Weight (Monoisotopic): 385.0903 | AlogP: 5.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.23 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.15 | CX Basic pKa: | CX LogP: 5.67 | CX LogD: 3.44 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.42 |
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):