Standard InChI: InChI=1S/C24H16F2N4O4/c1-13-27-28-24(33-13)14-3-6-20(32-2)16(11-14)23-18-5-8-22(29-30(18)10-9-19(23)31)34-21-7-4-15(25)12-17(21)26/h3-12H,1-2H3
Standard InChI Key: ZJSKOMQNYBBXFV-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
Drug Indications
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Properties
Molecular Weight: 462.41
Molecular Weight (Monoisotopic): 462.1140
AlogP: 4.80
#Rotatable Bonds: 5
Polar Surface Area: 91.75
Molecular Species: NEUTRAL
HBA: 8
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa:
CX LogP: 3.08
CX LogD: 3.08
Aromatic Rings: 5
Heavy Atoms: 34
QED Weighted: 0.37
Np Likeness Score: -1.41
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]
