General Information of the Compound
| Compound ID |
CP0538040
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| Compound Name |
[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]pyridin-2-yl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
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| Structure |
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| Formula |
C31H38FN5O2
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| Molecular Weight |
531.676
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| Canonical SMILES |
COc1cc(ccc1CN1C[C@H](C)N[C@H](C)C1)-c1cccnc1C(=O)N1CCC(CC1)Nc1ccc(F)cc1
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| InChI |
InChI=1S/C31H38FN5O2/c1-21-18-36(19-22(2)34-21)20-24-7-6-23(17-29(24)39-3)28-5-4-14-33-30(28)31(38)37-15-12-27(13-16-37)35-26-10-8-25(32)9-11-26/h4-11,14,17,21-22,27,34-35H,12-13,15-16,18-20H2,1-3H3/t21-,22+
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| InChIKey |
WQDIEXLMHXLLTH-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