| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278496
Max Phase: Preclinical
Molecular Formula: C20H19ClN2O2S
Molecular Weight: 386.90
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc(-c2cn3c(c2-c2ccc(Cl)cc2)CCC3)cc1
Standard InChI: InChI=1S/C20H19ClN2O2S/c1-26(24,25)22-17-10-6-14(7-11-17)18-13-23-12-2-3-19(23)20(18)15-4-8-16(21)9-5-15/h4-11,13,22H,2-3,12H2,1H3
Standard InChI Key: PVOIJDJJZHJSBG-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: 386.90 | Molecular Weight (Monoisotopic): 386.0856 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.61 | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.99 |
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):