General Information of the Compound
| Compound ID |
CP0852591
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| Compound Name |
{3-((1r,1'R,4R)-2''-Amino-4-methoxy-3'H,5''H-dispiro-[cyclohexane-1,2'-indene-1',4''-oxazol]-6'-yl-5'',5''-d2)-5-chlorobenzonitrile}
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| Formula |
C24H24ClN3O2
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| Molecular Weight |
423.9402036
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| Canonical SMILES |
[2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cc(Cl)cc(C#N)c3)ccc1C[C@]21CC[C@@H](OC)CC1
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| InChI |
InChI=1S/C24H24ClN3O2/c1-29-20-4-6-23(7-5-20)12-17-3-2-16(18-8-15(13-26)9-19(25)10-18)11-21(17)24(23)14-30-22(27)28-24/h2-3,8-11,20H,4-7,12,14H2,1H3,(H2,27,28)/t20-,23-,24-/m0/s1/i14D2
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| InChIKey |
FQJNFWHRRHDNQF-SKNBWCFCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01020, Beta-secretase 1
Protein ID: PT01134, Beta-secretase 2