Standard InChI: InChI=1S/C19H20N4O3S/c1-12(11-24)21-17(20)16-18(25)23-27-19(16)22-13-7-9-15(10-8-13)26-14-5-3-2-4-6-14/h2-10,12,22,24H,11H2,1H3,(H2,20,21)(H,23,25)
Ribosomal protein S6 kinase (P70S6K) 90 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 384.46
Molecular Weight (Monoisotopic): 384.1256
AlogP: 3.47
#Rotatable Bonds: 7
Polar Surface Area: 112.99
Molecular Species: ACID
HBA: 7
HBD: 4
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.78
CX Basic pKa: 1.98
CX LogP: 3.21
CX LogD: 1.55
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.37
Np Likeness Score: -0.84
References
1.El Abdellaoui H, Varaprasad CV, Barawkar D, Chakravarty S, Maderna A, Tam R, Chen H, Allan M, Wu JZ, Appleby T, Yan S, Zhang W, Lang S, Yao N, Hamatake R, Hong Z.. (2006) Identification of isothiazole-4-carboxamidines derivatives as a novel class of allosteric MEK1 inhibitors., 16 (21):[PMID:16934458][10.1016/j.bmcl.2006.08.048]
2.El Abdellaoui H, Varaprasad CV, Barawkar D, Chakravarty S, Maderna A, Tam R, Chen H, Allan M, Wu JZ, Appleby T, Yan S, Zhang W, Lang S, Yao N, Hamatake R, Hong Z.. (2006) Identification of isothiazole-4-carboxamidines derivatives as a novel class of allosteric MEK1 inhibitors., 16 (21):[PMID:16934458][10.1016/j.bmcl.2006.08.048]
