ID: ALA5282261
Chembl Id: CHEMBL5282261
Max Phase: Preclinical
Molecular Formula: C20H17FN4O3
Molecular Weight: 380.38
Associated Items:
Canonical SMILES: N#Cc1ccc(NC(=O)N[C@@H]2C(=O)NC[C@H]2c2cc3c(cc2F)OCC3)cc1
Standard InChI: InChI=1S/C20H17FN4O3/c21-16-8-17-12(5-6-28-17)7-14(16)15-10-23-19(26)18(15)25-20(27)24-13-3-1-11(9-22)2-4-13/h1-4,7-8,15,18H,5-6,10H2,(H,23,26)(H2,24,25,27)/t15-,18-/m0/s1
Standard InChI Key: UAMKNTZWWLQAOJ-YJBOKZPZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 380.38 | Molecular Weight (Monoisotopic): 380.1285 | AlogP: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.92 | CX Basic pKa: ┄ | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -0.94 |
| 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] |
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