General Information of the Compound
| Compound ID |
CP0539469
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| Compound Name |
6-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
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| Structure |
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| Formula |
C23H26N4O4
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| Molecular Weight |
422.485
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| Canonical SMILES |
Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(C[C@@H](O)c2ccc(cn2)C#N)CC1
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| InChI |
InChI=1S/C23H26N4O4/c1-15-17(3-4-18-19(15)14-31-23(18)30)21(28)12-26-6-8-27(9-7-26)13-22(29)20-5-2-16(10-24)11-25-20/h2-5,11,21-22,28-29H,6-9,12-14H2,1H3/t21-,22+/m0/s1
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| InChIKey |
LEMRFTMHRMUKQX-FCHUYYIVSA-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