General Information of the Compound
| Compound ID |
CP0331641
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| Compound Name |
CHEMBL4067413
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| Structure |
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| Formula |
C23H28N4O2
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| Molecular Weight |
394.5152036
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| Canonical SMILES |
[2H]C1([2H])OC(N)=N[C@]11c2cc(ccc2C[C@@]11CC[C@H](OC)[C@@H](CC)C1)-c1cncnc1
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| InChI |
InChI=1S/C23H28N4O2/c1-3-15-9-22(7-6-20(15)28-2)10-17-5-4-16(18-11-25-14-26-12-18)8-19(17)23(22)13-29-21(24)27-23/h4-5,8,11-12,14-15,20H,3,6-7,9-10,13H2,1-2H3,(H2,24,27)/t15-,20-,22-,23-/m0/s1/i13D2
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| InChIKey |
XWPKJWXXVQEOTC-CXPDZNFNSA-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