General Information of the Compound
| Compound ID |
CP0548297
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| Compound Name |
2-deuterio-5-[(2S,6R)-6-methyl-11-piperidin-4-yloxy-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 |
C26H28N6O
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| Molecular Weight |
441.5571018
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| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@H]2N(Cc3nc(OC4CCNCC4)ccc23)[C@H](C)C1
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| InChI |
InChI=1S/C26H28N6O/c1-17-14-31(23-6-4-18(13-27)26-21(23)3-2-10-29-26)16-24-20-5-7-25(30-22(20)15-32(17)24)33-19-8-11-28-12-9-19/h2-7,10,17,19,24,28H,8-9,11-12,14-16H2,1H3/t17-,24-/m1/s1/i10D
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| InChIKey |
LLEKHSYWBGDDDL-WDOBXHAESA-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