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ID: ALA2088585
Max Phase: Preclinical
Molecular Formula: C20H11F3N2O2
Molecular Weight: 368.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1ccccc1F
Standard InChI: InChI=1S/C20H11F3N2O2/c21-12-5-7-18(15(23)11-12)27-19-8-6-16-20(13-3-1-2-4-14(13)22)17(26)9-10-25(16)24-19/h1-11H
Standard InChI Key: SWPXGFWJBPCQJS-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
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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: 368.31 | Molecular Weight (Monoisotopic): 368.0773 | AlogP: 4.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: -1.47 |
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):