Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA2088579
Max Phase: Preclinical
Molecular Formula: C26H21F2N3O3
Molecular Weight: 461.47
Molecule Type: Small molecule
Associated Items:
ID: ALA2088579
Max Phase: Preclinical
Molecular Formula: C26H21F2N3O3
Molecular Weight: 461.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=Cc1ccc(C(=O)NCCC)cc1-c1c(=O)ccn2nc(Oc3ccc(F)cc3F)ccc12
Standard InChI: InChI=1S/C26H21F2N3O3/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/h4-11,13-15H,2-3,12H2,1H3,(H,29,33)
Standard InChI Key: VXUOIUMRQLTQKG-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 461.47 | Molecular Weight (Monoisotopic): 461.1551 | AlogP: 5.21 | #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: 4.80 | CX LogD: 4.80 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.29 |
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(1):