| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2088576
Max Phase: Preclinical
Molecular Formula: C26H23F2N3O3
Molecular Weight: 463.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1ccc(CC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1
Standard InChI: InChI=1S/C26H23F2N3O3/c1-3-12-29-26(33)17-6-5-16(4-2)19(14-17)25-21-8-10-24(30-31(21)13-11-22(25)32)34-23-9-7-18(27)15-20(23)28/h5-11,13-15H,3-4,12H2,1-2H3,(H,29,33)
Standard InChI Key: QLOKOUOGVWMVKM-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
Blood 2950 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
MAP kinase p38 beta 37 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 463.48 | Molecular Weight (Monoisotopic): 463.1707 | AlogP: 5.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.43 |
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):