General Information of the Compound
| Compound ID |
CP0545200
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| Compound Name |
N-[[(3S)-1-[4-(but-3-enylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
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| Structure |
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| Formula |
C29H31F3N8O2S2
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| Molecular Weight |
644.749
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| Canonical SMILES |
FC(F)(F)c1ccc(cc1)S(=O)(=O)NC[C@H]1CCN(C1)c1nc(NCCC=C)nc(NCc2csc(n2)-c2ccccc2)n1
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| InChI |
InChI=1S/C29H31F3N8O2S2/c1-2-3-14-33-26-37-27(34-17-23-19-43-25(36-23)21-7-5-4-6-8-21)39-28(38-26)40-15-13-20(18-40)16-35-44(41,42)24-11-9-22(10-12-24)29(30,31)32/h2,4-12,19-20,35H,1,3,13-18H2,(H2,33,34,37,38,39)/t20-/m1/s1
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| InChIKey |
OIOCJEVFUHZDDA-HXUWFJFHSA-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