General Information of the Compound
| Compound ID |
CP0553414
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| Compound Name |
N-[[(2R)-1-[4-(but-3-enylamino)-6-[(2-methyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
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| Structure |
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| Formula |
C24H29F3N8O2S2
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| Molecular Weight |
582.678
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| Canonical SMILES |
Cc1nc(CNc2nc(NCCC=C)nc(n2)N2CCC[C@@H]2CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)cs1
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| InChI |
InChI=1S/C24H29F3N8O2S2/c1-3-4-11-28-21-32-22(29-13-18-15-38-16(2)31-18)34-23(33-21)35-12-5-6-19(35)14-30-39(36,37)20-9-7-17(8-10-20)24(25,26)27/h3,7-10,15,19,30H,1,4-6,11-14H2,2H3,(H2,28,29,32,33,34)/t19-/m1/s1
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| InChIKey |
HHJXHPGHWQBYAU-LJQANCHMSA-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