Standard InChI: InChI=1S/C17H12ClF3N6O2/c1-16(17(20,21)7-29-15(23)27-16)13-10(19)2-3-11(25-13)26-14(28)12-9(18)4-8(5-22)6-24-12/h2-4,6H,7H2,1H3,(H2,23,27)(H,25,26,28)/t16-/m1/s1
Standard InChI Key: XZRLHXIFWZKMCO-MRXNPFEDSA-N
Associated Targets(Human)
Beta-secretase (BACE) 58 Activities
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Beta secretase 2 1716 Activities
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Beta-secretase 1 15641 Activities
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Amyloid-beta A4 protein 8510 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Beta-secretase 1 7 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 424.77
Molecular Weight (Monoisotopic): 424.0662
AlogP: 2.59
#Rotatable Bonds: 3
Polar Surface Area: 126.28
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 3
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.68
CX Basic pKa: 4.99
CX LogP: 3.07
CX LogD: 3.07
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.78
Np Likeness Score: -1.23
References
1.Rosse G.. (2013) Dihydrooxazines As Inhibitors of BACE-1 or BACE-2., 4 (5):[PMID:24900690][10.1021/ml400104f]
2. (2015) Oxazine derivatives and their use in the treatment of disease,
3.Hsiao CC, Rombouts F, Gijsen HJM.. (2019) New evolutions in the BACE1 inhibitor field from 2014 to 2018., 29 (6):[PMID:30709653][10.1016/j.bmcl.2018.12.049]
