General Information of the Compound
| Compound ID |
CP0452223
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| Compound Name |
N-[[(2R)-1-[4-(butylamino)-6-[(4-methylthiophen-2-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
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| Structure |
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| Formula |
C27H39N7O2S2
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| Molecular Weight |
557.79
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| Canonical SMILES |
CCCCNc1nc(NCc2cc(C)cs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
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| InChI |
InChI=1S/C27H39N7O2S2/c1-4-6-14-28-25-31-26(29-18-23-16-20(3)19-37-23)33-27(32-25)34-15-7-9-22(34)17-30-38(35,36)24-12-10-21(8-5-2)11-13-24/h10-13,16,19,22,30H,4-9,14-15,17-18H2,1-3H3,(H2,28,29,31,32,33)/t22-/m1/s1
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| InChIKey |
NULXKLLBDKLYTL-JOCHJYFZSA-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