General Information of the Compound
| Compound ID |
CP0535144
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| Compound Name |
5-[(4R,9aS)-4-methyl-8-(1,2,3,4-tetrahydroisoquinolin-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
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| Structure |
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| Formula |
C27H30N6
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| Molecular Weight |
438.579
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| Canonical SMILES |
C[C@@H]1CN(C[C@@H]2CN(CCN12)c1cccc2CNCCc12)c1ccc(C#N)c2ncccc12
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| InChI |
InChI=1S/C27H30N6/c1-19-16-32(26-8-7-20(14-28)27-24(26)5-3-10-30-27)18-22-17-31(12-13-33(19)22)25-6-2-4-21-15-29-11-9-23(21)25/h2-8,10,19,22,29H,9,11-13,15-18H2,1H3/t19-,22+/m1/s1
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| InChIKey |
TWCOLPRDAQZXDZ-KNQAVFIVSA-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