General Information of the Compound
| Compound ID |
CP0421888
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| Compound Name |
1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(cyclopropylmethyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C29H40FN5O2S
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| Molecular Weight |
541.737
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| Canonical SMILES |
CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC3CC3)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
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| InChI |
InChI=1S/C29H40FN5O2S/c1-19-27(20(2)36)38-29(31-19)33-28(37)32-26-18-35(15-22-5-6-22)13-11-24(26)17-34-12-3-4-23(16-34)14-21-7-9-25(30)10-8-21/h7-10,22-24,26H,3-6,11-18H2,1-2H3,(H2,31,32,33,37)/t23-,24-,26+/m0/s1
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| InChIKey |
BGRYRZFRZVJJFE-KYPHJKQUSA-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