General Information of the Compound
| Compound ID |
CP0413957
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| Compound Name |
N-[[(2R)-1-[4-(butylamino)-6-[(4-cyanothiophen-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 |
C27H36N8O2S2
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| Molecular Weight |
568.773
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| Canonical SMILES |
CCCCNc1nc(NCc2cc(cs2)C#N)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(CCC)cc1
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| InChI |
InChI=1S/C27H36N8O2S2/c1-3-5-13-29-25-32-26(30-18-23-15-21(16-28)19-38-23)34-27(33-25)35-14-6-8-22(35)17-31-39(36,37)24-11-9-20(7-4-2)10-12-24/h9-12,15,19,22,31H,3-8,13-14,17-18H2,1-2H3,(H2,29,30,32,33,34)/t22-/m1/s1
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| InChIKey |
PIQMOJPUPKMVLE-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