General Information of the Compound
| Compound ID |
CP0574396
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| Compound Name |
2-deuterio-5-[(2R,6S)-2-methyl-6-[[6-(5-oxa-2,8-diazaspiro[3.5]nonan-2-yl)spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
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| Structure |
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| Formula |
C32H36N6O3
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| Molecular Weight |
553.6851018
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| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@@H](C)O[C@@H](CN2CC3(C2)OCc2cc(ccc32)N2CC3(C2)CNCCO3)C1
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| InChI |
InChI=1S/C32H36N6O3/c1-22-13-37(29-7-4-23(12-33)30-27(29)3-2-8-35-30)15-26(41-22)14-36-20-32(21-36)28-6-5-25(11-24(28)16-40-32)38-18-31(19-38)17-34-9-10-39-31/h2-8,11,22,26,34H,9-10,13-21H2,1H3/t22-,26+/m1/s1/i8D
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| InChIKey |
JAYGVNYXNZUJFW-LZZVCEBGSA-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