| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284424
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2c(-c3ccccc3)c(-c3ccco3)c(CC(=O)O)n2C1
Standard InChI: InChI=1S/C21H21NO3/c1-21(2)12-16-19(14-7-4-3-5-8-14)20(17-9-6-10-25-17)15(11-18(23)24)22(16)13-21/h3-10H,11-13H2,1-2H3,(H,23,24)
Standard InChI Key: MZXCEZCVCGFPIG-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 Activities
Arachidonate 5-lipoxygenase 6568 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.19 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -0.26 |
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):