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ID: ALA2391442
Max Phase: Preclinical
Molecular Formula: C22H22IN3O4
Molecular Weight: 519.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)cc(OC)c1
Standard InChI: InChI=1S/C22H22IN3O4/c1-14-8-16(9-15-10-19(29-2)12-20(11-15)30-3)22(28)26(25-14)13-21(27)24-18-6-4-17(23)5-7-18/h4-8,10-12H,9,13H2,1-3H3,(H,24,27)
Standard InChI Key: COJKOCXBOKKCES-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
FML2_HUMAN 519 Activities
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Lipoxin A4 receptor 3472 Activities
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Formyl peptide receptor 1 1372 Activities
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fMet-Leu-Phe receptor 1/2 66 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: 519.34 | Molecular Weight (Monoisotopic): 519.0655 | AlogP: 3.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.69 | CX Basic pKa: | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.59 |
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):