Standard InChI: InChI=1S/C24H21FN2O2/c25-21-13-11-19(15-22(21)27-24(29)16-6-2-1-3-7-16)26-18-10-12-20-17(14-18)8-4-5-9-23(20)28/h1-3,6-7,10-15,26H,4-5,8-9H2,(H,27,29)
Standard InChI Key: ATBLOTYVKHVLPU-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 beta 2785 Activities
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Serine/threonine-protein kinase 2 1640 Activities
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Casein kinase I epsilon 1412 Activities
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Casein kinase I delta 4546 Activities
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CaM kinase II delta 2813 Activities
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MAP kinase p38 alpha 12866 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: 388.44
Molecular Weight (Monoisotopic): 388.1587
AlogP: 5.73
#Rotatable Bonds: 4
Polar Surface Area: 58.20
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.40
CX LogD: 5.40
Aromatic Rings: 3
Heavy Atoms: 29
QED Weighted: 0.56
Np Likeness Score: -1.23
References
1.Martz KE, Dorn A, Baur B, Schattel V, Goettert MI, Mayer-Wrangowski SC, Rauh D, Laufer SA.. (2012) Targeting the hinge glycine flip and the activation loop: novel approach to potent p38α inhibitors., 55 (17):[PMID:22897496][10.1021/jm300951u]
2.Astolfi A, Kudolo M, Brea J, Manni G, Manfroni G, Palazzotti D, Sabatini S, Cecchetti F, Felicetti T, Cannalire R, Massari S, Tabarrini O, Loza MI, Fallarino F, Cecchetti V, Laufer SA, Barreca ML.. (2019) Discovery of potent p38α MAPK inhibitors through a funnel like workflow combining in silico screening and in vitro validation., 182 [PMID:31445234][10.1016/j.ejmech.2019.111624]
3.Carrillo García C, Becker C, Forster M, Lohmann S, Freitag P, Laufer S, Sievers S, Fleischmann BK, Hesse M, Schade D.. (2022) High-Throughput Screening Platform in Postnatal Heart Cells and Chemical Probe Toolbox to Assess Cardiomyocyte Proliferation., 65 (2.0):[PMID:34818008][10.1021/acs.jmedchem.1c01173]
