| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2391254
Max Phase: Preclinical
Molecular Formula: C20H18BrN3O3
Molecular Weight: 428.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cc2ccnn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
Standard InChI: InChI=1S/C20H18BrN3O3/c1-27-18-4-2-3-14(12-18)11-15-9-10-22-24(20(15)26)13-19(25)23-17-7-5-16(21)6-8-17/h2-10,12H,11,13H2,1H3,(H,23,25)
Standard InChI Key: KQXIVNGFJGYBKE-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
Formyl peptide receptor 1 1372 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
fMet-Leu-Phe receptor 1/2 66 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Lipoxin A4 receptor 3472 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FML2_HUMAN 519 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: Small molecule | 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: 428.29 | Molecular Weight (Monoisotopic): 427.0532 | AlogP: 3.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.62 |
References
| 1. Giovannoni MP, Schepetkin IA, Cilibrizzi A, Crocetti L, Khlebnikov AI, Dahlgren C, Graziano A, Dal Piaz V, Kirpotina LN, Zerbinati S, Vergelli C, Quinn MT.. (2013) Further studies on 2-arylacetamide pyridazin-3(2H)-ones: design, synthesis and evaluation of 4,6-disubstituted analogs as formyl peptide receptors (FPRs) agonists., 64 [PMID:23685570] [10.1016/j.ejmech.2013.03.066] |
Source
Source(1):