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ID: ALA2391447
Max Phase: Preclinical
Molecular Formula: C22H21BrN4O4
Molecular Weight: 485.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2c(C(C)=O)c(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
Standard InChI: InChI=1S/C22H21BrN4O4/c1-13-20(14(2)28)21(25-17-8-10-18(31-3)11-9-17)22(30)27(26-13)12-19(29)24-16-6-4-15(23)5-7-16/h4-11,25H,12H2,1-3H3,(H,24,29)
Standard InChI Key: VRBJPKODQPKKFN-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
FML2_HUMAN 519 Activities
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fMet-Leu-Phe receptor 1/2 66 Activities
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Lipoxin A4 receptor 3472 Activities
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Formyl peptide receptor 1 1372 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: 485.34 | Molecular Weight (Monoisotopic): 484.0746 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.15 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.50 |
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):