General Information of the Compound
| Compound ID |
CP0534086
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| Compound Name |
2-deuterio-5-[(2S,6R)-11-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-4-yl]quinoline-8-carbonitrile
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| Structure |
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| Formula |
C26H27N7
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| Molecular Weight |
438.5571018
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| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@H]2N(Cc3nc(ccc23)N2C[C@@H]3C[C@H]2CN3)[C@H](C)C1
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| InChI |
InChI=1S/C26H27N7/c1-16-12-31(23-6-4-17(10-27)26-21(23)3-2-8-28-26)15-24-20-5-7-25(30-22(20)14-32(16)24)33-13-18-9-19(33)11-29-18/h2-8,16,18-19,24,29H,9,11-15H2,1H3/t16-,18+,19+,24-/m1/s1/i8D
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| InChIKey |
XUVVUMSWVNHLDH-PJNBYRSHSA-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
Protein ID: PT02160, Toll-like receptor 7
Protein ID: PT02546, Toll-like receptor 8
Protein ID: PT01922, Toll-like receptor 9