Standard InChI: InChI=1S/C23H25FN6O/c1-16-13-25-15-29(16)11-3-10-26-23(31)30(14-18-4-6-19(24)7-5-18)20-8-9-21-17(2)27-28-22(21)12-20/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,27,28)
Glutaminyl-peptide cyclotransferase-like protein 114 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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Glutaminyl-peptide cyclotransferase 8 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: 420.49
Molecular Weight (Monoisotopic): 420.2074
AlogP: 4.32
#Rotatable Bonds: 7
Polar Surface Area: 78.84
Molecular Species: NEUTRAL
HBA: 4
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.33
CX LogP: 2.45
CX LogD: 2.27
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.44
Np Likeness Score: -1.92
References
1.Van Manh N, Hoang VH, Ngo VTH, Kang S, Jeong JJ, Ha HJ, Kim H, Kim YH, Ann J, Lee J.. (2022) Discovery of potent indazole-based human glutaminyl cyclase (QC) inhibitors as Anti-Alzheimer's disease agents., 244 [PMID:36265279][10.1016/j.ejmech.2022.114837]
