Standard InChI: InChI=1S/C21H16N6O/c28-20(16-5-3-10-23-14-16)25-17-6-1-7-18(12-17)26-21-24-11-8-19(27-21)15-4-2-9-22-13-15/h1-14H,(H,25,28)(H,24,26,27)
cAMP-dependent protein kinase (PKA) 929 Activities
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Protein kinase C alpha 5923 Activities
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Protein kinase C delta 2953 Activities
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Bcr/Abl fusion protein 1667 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: 368.40
Molecular Weight (Monoisotopic): 368.1386
AlogP: 3.93
#Rotatable Bonds: 5
Polar Surface Area: 92.69
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.95
CX Basic pKa: 4.33
CX LogP: 2.86
CX LogD: 2.86
Aromatic Rings: 4
Heavy Atoms: 28
QED Weighted: 0.55
Np Likeness Score: -1.62
References
1.Zimmermann J, Buchdunger E, Mett H, Meyer T, Lydon NB. (1997) Potent and selective inhibitors of the Abl-kinase: phenylamino-pyrimidine (PAP) derivatives, 7 (2):[10.1016/S0960-894X(96)00601-4]
2.Cui J, Fu R, Zhou LH, Chen SP, Li GW, Qian SX, Liu S.. (2013) BCR-ABL tyrosine kinase inhibitor pharmacophore model derived from a series of phenylaminopyrimidine-based (PAP) derivatives., 23 (8):[PMID:23473682][10.1016/j.bmcl.2013.01.113]
