Standard InChI: InChI=1S/C27H32F3N5O/c1-19-16-34(18-31-19)24-14-22(27(28,29)30)13-23(15-24)32-25(36)21-7-5-20(6-8-21)17-33-9-11-35(12-10-33)26(2,3)4/h5-8,13-16,18H,9-12,17H2,1-4H3,(H,32,36)
Standard InChI Key: YLVWCGASFGGTIA-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
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HL-60 67320 Activities
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MCF7 126967 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Crk-like protein 7 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type:
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 499.58
Molecular Weight (Monoisotopic): 499.2559
AlogP: 5.37
#Rotatable Bonds: 5
Polar Surface Area: 53.40
Molecular Species: BASE
HBA: 5
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 8.55
CX LogP: 4.68
CX LogD: 3.49
Aromatic Rings: 3
Heavy Atoms: 36
QED Weighted: 0.51
Np Likeness Score: -1.83
References
1.Wang X, Xu Z, Feng J, Pan G, He X, Lv M, Chen H, Jiang W, Ji J, Yang M.. (2023) Synthesis and biological evaluation of novel aromatic amide derivatives as potential BCR-ABL inhibitors., 81 [PMID:36681201][10.1016/j.bmcl.2023.129144]
