General Information of the Compound
| Compound ID |
CP0517058
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| Compound Name |
[1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrrolidin-2-yl]-[4-(3-fluoroanilino)piperidin-1-yl]methanone
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| Structure |
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| Formula |
C29H40FN5O
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| Molecular Weight |
493.671
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| Canonical SMILES |
C[C@H]1CN(Cc2ccc(cc2)N2CCCC2C(=O)N2CCC(CC2)Nc2cccc(F)c2)C[C@@H](C)N1
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| InChI |
InChI=1S/C29H40FN5O/c1-21-18-33(19-22(2)31-21)20-23-8-10-27(11-9-23)35-14-4-7-28(35)29(36)34-15-12-25(13-16-34)32-26-6-3-5-24(30)17-26/h3,5-6,8-11,17,21-22,25,28,31-32H,4,7,12-16,18-20H2,1-2H3/t21-,22+,28?
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| InChIKey |
HAVGWTMIBHZYEA-UXCHGGSFSA-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