Standard InChI: InChI=1S/C19H24ClN5O2S/c1-13-10-24(12-18(27)23-16-5-3-15(20)4-6-16)7-8-25(13)11-17-9-21-19(28-17)22-14(2)26/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,23,27)(H,21,22,26)
Standard InChI Key: IILJNGRUWDDWLI-UHFFFAOYSA-N
Associated Targets(Human)
Bifunctional protein NCOAT 460 Activities
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Hexosaminidase D 11 Activities
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Associated Targets(non-human)
HT-22 3261 Activities
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Mus musculus 284745 Activities
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Brain 4203 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
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Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 421.95
Molecular Weight (Monoisotopic): 421.1339
AlogP: 2.90
#Rotatable Bonds: 6
Polar Surface Area: 77.57
Molecular Species: NEUTRAL
HBA: 6
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.01
CX Basic pKa: 5.85
CX LogP: 2.41
CX LogD: 2.30
Aromatic Rings: 2
Heavy Atoms: 28
QED Weighted: 0.75
Np Likeness Score: -2.35
References
1.Li X, Han J, Bujaranipalli S, He J, Kim EY, Kim H, Im JH, Cho WJ.. (2022) Structure-based discovery and development of novel O-GlcNAcase inhibitors for the treatment of Alzheimer's disease., 238 [PMID:35588599][10.1016/j.ejmech.2022.114444]
