Standard InChI: InChI=1S/C21H14ClN3O2/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)25-18(22)10-17-19(25)20(26)16(11-23)21(27)24-17/h2-10H,1H3,(H2,24,26,27)
Standard InChI Key: CZDSKZBGMJONHZ-UHFFFAOYSA-N
Associated Targets(Human)
AMPK alpha2/beta2/gamma3 24 Activities
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AMPK alpha2/beta2/gamma1 80 Activities
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AMPK alpha1/beta2/gamma1 35 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Plasma 6361 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: 375.82
Molecular Weight (Monoisotopic): 375.0775
AlogP: 4.52
#Rotatable Bonds: 2
Polar Surface Area: 81.81
Molecular Species: ACID
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.22
CX Basic pKa:
CX LogP: 4.02
CX LogD: 2.82
Aromatic Rings: 4
Heavy Atoms: 27
QED Weighted: 0.54
Np Likeness Score: -0.96
References
1.Mirguet O, Sautet S, Clément CA, Toum J, Donche F, Marques C, Rondet E, Pizzonero M, Beaufils B, Dudit Y, Huet P, Trottet L, Grondin P, Brusq JM, Boursier E, Saintillan Y, Nicodeme E.. (2013) Discovery of Pyridones As Oral AMPK Direct Activators., 4 (7):[PMID:24900722][10.1021/ml400157g]
