General Information of the Compound
| Compound ID |
CP0079960
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| Compound Name |
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(1-methylpiperidin-4-yl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C31H45FN6O2S
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| Molecular Weight |
584.806
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| Canonical SMILES |
CN1CCC(CC1)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/C31H45FN6O2S/c1-21-29(22(2)39)41-31(33-21)35-30(40)34-28-12-16-38(27-10-14-36(3)15-11-27)20-25(28)19-37-13-4-5-24(18-37)17-23-6-8-26(32)9-7-23/h6-9,24-25,27-28H,4-5,10-20H2,1-3H3,(H2,33,34,35,40)/t24-,25+,28+/m0/s1
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| InChIKey |
IATQFPFNGNYBPW-BXTSTYNKSA-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