Standard InChI: InChI=1S/C18H21F3N6O2.ClH/c19-18(20,21)12-9-22-26(10-12)16-14-3-8-29-11-15(14)27(23-16)17(28)25-7-6-24-4-1-13(25)2-5-24;/h9-10,13H,1-8,11H2;1H
ATP-binding cassette sub-family G member 2 64 Activities
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Ceramide glucosyltransferase 150 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: 410.40
Molecular Weight (Monoisotopic): 410.1678
AlogP: 1.91
#Rotatable Bonds: 1
Polar Surface Area: 68.42
Molecular Species: NEUTRAL
HBA: 7
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.78
CX LogP: 0.96
CX LogD: 0.43
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.72
Np Likeness Score: -1.00
References
1.Roecker AJ, Schirripa KM, Loughran HM, Tong L, Liang T, Fillgrove KL, Kuo Y, Bleasby K, Collier H, Altman MD, Ford MC, Drolet RE, Cosden M, Jinn S, Hatcher NG, Yao L, Kandebo M, Vardigan JD, Flick RB, Liu X, Minnick C, Price LA, Watt ML, Lemaire W, Burlein C, Adam GC, Austin LA, Marcus JN, Smith SM, Fraley ME.. (2023) Pyrazole Ureas as Low Dose, CNS Penetrant Glucosylceramide Synthase Inhibitors for the Treatment of Parkinson's Disease., 14 (2.0):[PMID:36793422][10.1021/acsmedchemlett.2c00441]
