Standard InChI: InChI=1S/C18H14F3N5/c19-18(20,21)17-12(8-23-26-17)16-10-4-2-1-3-9(10)15-11-7-22-25-13(11)5-6-14(15)24-16/h5-8H,1-4H2,(H,22,25)(H,23,26)
Ribosomal protein S6 kinase alpha 4 2104 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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cGMP-dependent protein kinase 1 beta 2814 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 357.34
Molecular Weight (Monoisotopic): 357.1201
AlogP: 4.40
#Rotatable Bonds: 1
Polar Surface Area: 70.25
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.39
CX Basic pKa: 2.12
CX LogP: 4.51
CX LogD: 4.51
Aromatic Rings: 4
Heavy Atoms: 26
QED Weighted: 0.53
Np Likeness Score: -1.43
References
1.Yuan T, Qi B, Jiang Z, Dong W, Zhong L, Bai L, Tong R, Yu J, Shi J.. (2019) Dual FLT3 inhibitors: Against the drug resistance of acute myeloid leukemia in recent decade., 178 [PMID:31207462][10.1016/j.ejmech.2019.06.002]
2.Dayal N, Řezníčková E, Hernandez DE, Peřina M, Torregrosa-Allen S, Elzey BD, Škerlová J, Ajani H, Djukic S, Vojáčková V, Lepšík M, Řezáčová P, Kryštof V, Jorda R, Sintim HO.. (2021) 3H-Pyrazolo[4,3-f]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo., 64 (15.0):[PMID:34288692][10.1021/acs.jmedchem.1c00330]
3.Dokla EME, Abdel-Aziz AK, Milik SN, McPhillie MJ, Minucci S, Abouzid KAM.. (2022) Discovery of a benzimidazole-based dual FLT3/TrKA inhibitor targeting acute myeloid leukemia., 56 [PMID:35033885][10.1016/j.bmc.2021.116596]
