Standard InChI: InChI=1S/C23H13F3N4O3/c1-12-27-28-23(32-12)13-2-4-16(25)15(10-13)22-18-5-7-21(29-30(18)9-8-19(22)31)33-20-6-3-14(24)11-17(20)26/h2-11H,1H3
Standard InChI Key: DETXIBPEKYETMZ-UHFFFAOYSA-N
Associated Targets(Human)
THP-1 11052 Activities
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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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Rattus norvegicus 775804 Activities
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Canis familiaris 36305 Activities
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Rhesus monkey 3147 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
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Properties
Molecular Weight: 450.38
Molecular Weight (Monoisotopic): 450.0940
AlogP: 4.93
#Rotatable Bonds: 4
Polar Surface Area: 82.52
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.38
CX LogD: 3.38
Aromatic Rings: 5
Heavy Atoms: 33
QED Weighted: 0.39
Np Likeness Score: -1.60
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]
