Standard InChI: InChI=1S/C25H22F2N4O2/c26-19-6-7-22(27)18(12-19)9-15-10-21-23(29-30-24(21)28-13-15)16-3-1-4-17(11-16)25(33)31-8-2-5-20(32)14-31/h1,3-4,6-7,10-13,20,32H,2,5,8-9,14H2,(H,28,29,30)/t20-/m1/s1
Standard InChI Key: JRLOPMVTMMPZMV-HXUWFJFHSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PAK 4 3212 Activities
Neurotrophic tyrosine kinase receptor type 2 3279 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: 448.47
Molecular Weight (Monoisotopic): 448.1711
AlogP: 4.09
#Rotatable Bonds: 4
Polar Surface Area: 82.11
Molecular Species: NEUTRAL
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.37
CX Basic pKa: 1.82
CX LogP: 3.93
CX LogD: 3.93
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.49
Np Likeness Score: -1.45
References
1.Liu N, Wang X, Fu Q, Qin Q, Wu T, Lv R, Zhao D, Cheng M.. (2023) Design, synthesis and biological evaluation of pyrazolo[3,4-b]pyridine derivatives as TRK inhibitors., 14 (1):[PMID:36760745][10.1039/d2md00334a]
