General Information of the Compound
| Compound ID |
CP0463714
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| Compound Name |
3-{1-benzyloxymethyl-2-[1-methylsulfonylspiro[2,3-dihydro-1H-indole-3,4'-(hexahydropyridine)]-1-yl]-2-oxoethylaminomethyl}benzonitrile
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| Structure |
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| Formula |
C31H34N4O4S
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| Molecular Weight |
558.704
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| Canonical SMILES |
CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(COCc2ccccc2)NCc2cccc(c2)C#N)c2ccccc12
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| InChI |
InChI=1S/C31H34N4O4S/c1-40(37,38)35-23-31(27-12-5-6-13-29(27)35)14-16-34(17-15-31)30(36)28(22-39-21-24-8-3-2-4-9-24)33-20-26-11-7-10-25(18-26)19-32/h2-13,18,28,33H,14-17,20-23H2,1H3
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| InChIKey |
CJKYRASQASCQQD-UHFFFAOYSA-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