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ID: ALA377226
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O2
Molecular Weight: 398.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
Standard InChI: InChI=1S/C21H23ClN4O2/c1-21(2,3)18-17(24-20(28)23-15-12-10-14(22)11-13-15)19(27)26(25(18)4)16-8-6-5-7-9-16/h5-13H,1-4H3,(H2,23,24,28)
Standard InChI Key: ZLYDOKIRSQSMRT-UHFFFAOYSA-N
Associated Targets(Human)
FPR2 Tchem Lipoxin A4 receptor (3472 Activities)
Neutrophil (395 Activities)
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FPR1 Tchem Formyl peptide receptor 1 (1372 Activities)
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HL-60 (67320 Activities)
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Associated Targets(non-human)
Fpr1 fMet-Leu-Phe receptor (7 Activities)
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Fpr2 Formyl peptide receptor 2 (9 Activities)
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Fpr-s1 Formyl peptide receptor-related sequence 1 (29 Activities)
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Mus musculus (284745 Activities)
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Rattus norvegicus (775804 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.89 | Molecular Weight (Monoisotopic): 398.1510 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.55 |
References
| 1. Bürli RW, Xu H, Zou X, Muller K, Golden J, Frohn M, Adlam M, Plant MH, Wong M, McElvain M, Regal K, Viswanadhan VN, Tagari P, Hungate R.. (2006) Potent hFPRL1 (ALXR) agonists as potential anti-inflammatory agents., 16 (14): [PMID:16697190] [10.1016/j.bmcl.2006.04.068] |
| 2. Maciuszek M,Ortega-Gomez A,Maas SL,Perretti M,Merritt A,Soehnlein O,Chapman TM. (2021) Synthesis and evaluation of novel cyclopentane urea FPR2 agonists and their potential application in the treatment of cardiovascular inflammation., 214 [PMID:33548634] [10.1016/j.ejmech.2021.113194] |
| 3. 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):