General Information of the Compound
| Compound ID |
CP0535450
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| Compound Name |
5-[(4R,9aR)-8-[5-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-methylpyridin-2-yl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-deuterioquinoline-8-carbonitrile
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| Structure |
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| Formula |
C30H36N8
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| Molecular Weight |
509.6801018
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| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@@H](C)N2CCN(C[C@H]2C1)c1ncc(cc1C)N1CC2(CC(N)C2)C1
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| InChI |
InChI=1S/C30H36N8/c1-20-10-24(37-18-30(19-37)11-23(32)12-30)14-34-29(20)35-8-9-38-21(2)15-36(17-25(38)16-35)27-6-5-22(13-31)28-26(27)4-3-7-33-28/h3-7,10,14,21,23,25H,8-9,11-12,15-19,32H2,1-2H3/t21-,25+/m1/s1/i7D
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| InChIKey |
CMEOTYMBSBSSBJ-NFTGSQTNSA-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