Standard InChI: InChI=1S/C22H33N5O3/c1-17-15-23-16-26(17)11-5-10-24-22(28)27(18-8-12-25(2)13-9-18)19-6-7-20(29-3)21(14-19)30-4/h6-7,14-16,18H,5,8-13H2,1-4H3,(H,24,28)
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: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 415.54
Molecular Weight (Monoisotopic): 415.2583
AlogP: 2.91
#Rotatable Bonds: 8
Polar Surface Area: 71.86
Molecular Species: NEUTRAL
HBA: 6
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.33
CX LogP: 0.84
CX LogD: -0.27
Aromatic Rings: 2
Heavy Atoms: 30
QED Weighted: 0.67
Np Likeness Score: -1.31
References
1.Hoang VH, Ngo VTH, Cui M, Manh NV, Tran PT, Ann J, Ha HJ, Kim H, Choi K, Kim YH, Chang H, Macalino SJY, Lee J, Choi S, Lee J.. (2019) Discovery of Conformationally Restricted Human Glutaminyl Cyclase Inhibitors as Potent Anti-Alzheimer's Agents by Structure-Based Design., 62 (17):[PMID:31411468][10.1021/acs.jmedchem.9b00751]
