General Information of the Compound
| Compound ID |
CP0450997
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| Compound Name |
3,5-dimethyl-4-[2-[[1-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxybenzonitrile
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| Structure |
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| Formula |
C24H26N8O2S
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| Molecular Weight |
490.593
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| Canonical SMILES |
Cc1cc(cc(C)c1Oc1nc(NC2CCN(Cc3n[nH]c(=O)n3C)CC2)nc2ccsc12)C#N
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| InChI |
InChI=1S/C24H26N8O2S/c1-14-10-16(12-25)11-15(2)20(14)34-22-21-18(6-9-35-21)27-23(28-22)26-17-4-7-32(8-5-17)13-19-29-30-24(33)31(19)3/h6,9-11,17H,4-5,7-8,13H2,1-3H3,(H,30,33)(H,26,27,28)
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| InChIKey |
NTSXHAFEAVEPHI-UHFFFAOYSA-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