| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279121
Max Phase: Preclinical
Molecular Formula: C29H23F3N2O2
Molecular Weight: 488.51
Associated Items:
Representations
Canonical SMILES: O=C(O)/C=C/c1c(-c2ccc(Nc3cccc(C(F)(F)F)c3)cc2)c(-c2ccccc2)c2n1CCC2
Standard InChI: InChI=1S/C29H23F3N2O2/c30-29(31,32)21-8-4-9-23(18-21)33-22-13-11-20(12-14-22)28-25(15-16-26(35)36)34-17-5-10-24(34)27(28)19-6-2-1-3-7-19/h1-4,6-9,11-16,18,33H,5,10,17H2,(H,35,36)/b16-15+
Standard InChI Key: CFIZIQBYWCMMKE-FOCLMDBBSA-N
Associated Targets(Human)
Arachidonate 5-lipoxygenase 6568 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 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: 488.51 | Molecular Weight (Monoisotopic): 488.1712 | AlogP: 7.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 54.26 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.51 | CX Basic pKa: | CX LogP: 7.22 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: -0.80 |
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):