General Information of the Compound
| Compound ID |
CP0517966
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| Compound Name |
CHEMBL4100832
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| Formula |
C25H27N3O3
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| Molecular Weight |
419.5212036
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| Canonical SMILES |
[2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@@H](CC1)OC)-c1cc(OC)cc(c1)C#N
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| InChI |
InChI=1S/C25H27N3O3/c1-29-20-5-7-24(8-6-20)13-18-4-3-17(12-22(18)25(24)15-31-23(27)28-25)19-9-16(14-26)10-21(11-19)30-2/h3-4,9-12,20H,5-8,13,15H2,1-2H3,(H2,27,28)/t20-,24-,25-/m0/s1/i15D2
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| InChIKey |
HGMWSDRCFLAMIZ-INDJQTKRSA-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