Standard InChI: InChI=1S/C29H23NO8/c1-13-7-22(35-2)19(32)9-15(13)25-26-17-11-24(37-4)20(33)12-21(17)38-29(34)28(26)30-6-5-14-8-18(31)23(36-3)10-16(14)27(25)30/h5-12,31-33H,1-4H3
Dual specificity protein kinase CLK3 200 Activities
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Glycogen synthase kinase-3 925 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: 513.50
Molecular Weight (Monoisotopic): 513.1424
AlogP: 5.47
#Rotatable Bonds: 4
Polar Surface Area: 123.00
Molecular Species: NEUTRAL
HBA: 9
HBD: 3
#RO5 Violations: 2
HBA (Lipinski): 9
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.95
CX Basic pKa:
CX LogP: 4.25
CX LogD: 4.14
Aromatic Rings: 6
Heavy Atoms: 38
QED Weighted: 0.27
Np Likeness Score: 0.81
References
1.Yoshida K, Itoyama R, Yamahira M, Tanaka J, Loaëc N, Lozach O, Durieu E, Fukuda T, Ishibashi F, Meijer L, Iwao M.. (2013) Synthesis, resolution, and biological evaluation of atropisomeric (aR)- and (aS)-16-methyllamellarins N: unique effects of the axial chirality on the selectivity of protein kinases inhibition., 56 (18):[PMID:23981088][10.1021/jm400719y]
2.Yoshida K, Itoyama R, Yamahira M, Tanaka J, Loaëc N, Lozach O, Durieu E, Fukuda T, Ishibashi F, Meijer L, Iwao M.. (2013) Synthesis, resolution, and biological evaluation of atropisomeric (aR)- and (aS)-16-methyllamellarins N: unique effects of the axial chirality on the selectivity of protein kinases inhibition., 56 (18):[PMID:23981088][10.1021/jm400719y]
