General Information of the Compound
| Compound ID |
CP0321296
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| Compound Name |
1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(cyanomethyl)piperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C27H35FN6O2S
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| Molecular Weight |
526.682
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| Canonical SMILES |
CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC#N)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
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| InChI |
InChI=1S/C27H35FN6O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-9-12-33(13-10-29)16-22(24)17-34-11-3-4-21(15-34)14-20-5-7-23(28)8-6-20/h5-8,21-22,24H,3-4,9,11-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24+/m0/s1
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| InChIKey |
JIVLHFRCJCETBI-WPFOTENUSA-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