General Information of the Compound
| Compound ID |
CP0513290
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| Compound Name |
N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-cyanobenzenesulfonamide
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| Structure |
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| Formula |
C27H31N9O2S3
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| Molecular Weight |
609.807
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| Canonical SMILES |
CCCCNc1nc(NCc2csc(n2)-c2cccs2)nc(n1)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(cc1)C#N
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| InChI |
InChI=1S/C27H31N9O2S3/c1-2-3-12-29-25-33-26(30-16-20-18-40-24(32-20)23-7-5-14-39-23)35-27(34-25)36-13-4-6-21(36)17-31-41(37,38)22-10-8-19(15-28)9-11-22/h5,7-11,14,18,21,31H,2-4,6,12-13,16-17H2,1H3,(H2,29,30,33,34,35)/t21-/m1/s1
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| InChIKey |
ADOJFDCNMBNVHP-OAQYLSRUSA-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