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ID: ALA2088580
Max Phase: Preclinical
Molecular Formula: C24H16F3N3O3
Molecular Weight: 451.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC1CC1)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
Standard InChI: InChI=1S/C24H16F3N3O3/c25-14-2-7-21(18(27)12-14)33-22-8-6-19-23(20(31)9-10-30(19)29-22)16-11-13(1-5-17(16)26)24(32)28-15-3-4-15/h1-2,5-12,15H,3-4H2,(H,28,32)
Standard InChI Key: DWZBTFKKHUMSMQ-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: 451.40 | Molecular Weight (Monoisotopic): 451.1144 | AlogP: 4.46 | #Rotatable Bonds: 5 |
| 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: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.59 |
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):