General Information of the Compound
| Compound ID |
CP0577027
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| Compound Name |
1-[(2S,5S)-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
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| Structure |
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| Formula |
C28H29N3O5
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| Molecular Weight |
487.556
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| Canonical SMILES |
COc1cc(C[C@H]2CN([C@@H](Cc3ccccc3)CN2C(=O)c2ccncc2)C(C)=O)cc2OCOc12
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| InChI |
InChI=1S/C28H29N3O5/c1-19(32)30-16-24(13-21-14-25(34-2)27-26(15-21)35-18-36-27)31(28(33)22-8-10-29-11-9-22)17-23(30)12-20-6-4-3-5-7-20/h3-11,14-15,23-24H,12-13,16-18H2,1-2H3/t23-,24-/m0/s1
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| InChIKey |
SXKSZLGENIZSRU-ZEQRLZLVSA-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