| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268421
Max Phase: Preclinical
Molecular Formula: C17H14BrNS
Molecular Weight: 344.28
Associated Items:
Representations
Canonical SMILES: Brc1ccc(-c2cn3c(c2-c2ccccc2)CCC3)s1
Standard InChI: InChI=1S/C17H14BrNS/c18-16-9-8-15(20-16)13-11-19-10-4-7-14(19)17(13)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2
Standard InChI Key: MDSUNYLXVBWSRY-UHFFFAOYSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Cyclooxygenase-1 167 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: 344.28 | Molecular Weight (Monoisotopic): 343.0030 | AlogP: 5.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 4.93 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.98 |
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):