General Information of the Compound
| Compound ID |
CP0229221
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| Compound Name |
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(2-methoxyacetyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C28H38FN5O4S
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| Molecular Weight |
559.708
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| Canonical SMILES |
COCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
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| InChI |
InChI=1S/C28H38FN5O4S/c1-18-26(19(2)35)39-28(30-18)32-27(37)31-24-10-12-34(25(36)17-38-3)16-22(24)15-33-11-4-5-21(14-33)13-20-6-8-23(29)9-7-20/h6-9,21-22,24H,4-5,10-17H2,1-3H3,(H2,30,31,32,37)/t21-,22+,24+/m0/s1
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| InChIKey |
KAJGDDHQBLSIIE-WMTXJRDZSA-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