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ID: ALA2088584
Max Phase: Preclinical
Molecular Formula: C24H18F3N3O3
Molecular Weight: 453.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
Standard InChI: InChI=1S/C24H18F3N3O3/c1-2-10-28-24(32)14-3-5-17(26)16(12-14)23-19-6-8-22(29-30(19)11-9-20(23)31)33-21-7-4-15(25)13-18(21)27/h3-9,11-13H,2,10H2,1H3,(H,28,32)
Standard InChI Key: CAABEMBPTVKPLJ-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Blood 2950 Activities
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Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAP kinase p38 beta 37 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: 453.42 | Molecular Weight (Monoisotopic): 453.1300 | AlogP: 4.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.64 |
References
| 1. Tynebor RM, Chen MH, Natarajan SR, O'Neill EA, Thompson JE, Fitzgerald CE, O'Keefe SJ, Doherty JB.. (2012) Synthesis and biological activity of pyridopyridazin-6-one p38α MAP kinase inhibitors. Part 2., 22 (18): [PMID:22901390] [10.1016/j.bmcl.2012.07.035] |
Source
Source(1):