General Information of the Compound
| Compound ID |
CP0517056
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| Compound Name |
[2-[5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]pyridin-2-yl]phenyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
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| Structure |
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| Formula |
C30H36FN5O
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| Molecular Weight |
501.65
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| Canonical SMILES |
C[C@H]1CN(Cc2ccc(nc2)-c2ccccc2C(=O)N2CCC(CC2)Nc2ccc(F)cc2)C[C@@H](C)N1
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| InChI |
InChI=1S/C30H36FN5O/c1-21-18-35(19-22(2)33-21)20-23-7-12-29(32-17-23)27-5-3-4-6-28(27)30(37)36-15-13-26(14-16-36)34-25-10-8-24(31)9-11-25/h3-12,17,21-22,26,33-34H,13-16,18-20H2,1-2H3/t21-,22+
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| InChIKey |
CEXBQWBYMNLJFT-SZPZYZBQSA-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