General Information of the Compound
| Compound ID |
CP0079963
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| Compound Name |
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-isobutyrylpiperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C29H40FN5O3S
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| Molecular Weight |
557.736
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| Canonical SMILES |
CC(C)C(=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/C29H40FN5O3S/c1-18(2)27(37)35-13-11-25(32-28(38)33-29-31-19(3)26(39-29)20(4)36)23(17-35)16-34-12-5-6-22(15-34)14-21-7-9-24(30)10-8-21/h7-10,18,22-23,25H,5-6,11-17H2,1-4H3,(H2,31,32,33,38)/t22-,23+,25+/m0/s1
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| InChIKey |
IWKLYINHWTWPNC-JBRSBNLGSA-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