| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278883
Max Phase: Preclinical
Molecular Formula: C22H18BrN3O3
Molecular Weight: 452.31
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(C#N)c(C)n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
Standard InChI: InChI=1S/C22H18BrN3O3/c1-14-16(12-24)11-20(15-4-3-5-19(10-15)29-2)22(28)26(14)13-21(27)25-18-8-6-17(23)7-9-18/h3-11H,13H2,1-2H3,(H,25,27)
Standard InChI Key: HGJOYPDCYYKJKB-UHFFFAOYSA-N
Associated Targets(Human)
Lipoxin A4 receptor 3472 Activities
Formyl peptide receptor 1 1372 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: 452.31 | Molecular Weight (Monoisotopic): 451.0532 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.25 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.47 |
References
| 1. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM.. (2021) Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential., 213 [PMID:33486199] [10.1016/j.ejmech.2021.113167] |
Source
Source(1):