General Information of the Compound
| Compound ID |
CP0321268
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| Compound Name |
1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(tetrahydro-2H-pyran-4-carbonyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea
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| Structure |
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| Formula |
C31H42FN5O4S
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| Molecular Weight |
599.773
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| Canonical SMILES |
CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C(=O)C2CCOCC2)nc1C
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| InChI |
InChI=1S/C31H42FN5O4S/c1-20-28(21(2)38)42-31(33-20)35-30(40)34-27-19-37(29(39)24-10-14-41-15-11-24)13-9-25(27)18-36-12-3-4-23(17-36)16-22-5-7-26(32)8-6-22/h5-8,23-25,27H,3-4,9-19H2,1-2H3,(H2,33,34,35,40)/t23-,25-,27+/m0/s1
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| InChIKey |
ABTYEFIQKNTICU-SCTDOJESSA-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