General Information of the Compound
| Compound ID |
CP0574188
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| Compound Name |
5-[(2S,6R)-2-[[3-[(4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]spiro[5H-furo[3,4-b]pyridine-7,3'-azetidine]-1'-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
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| Structure |
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| Formula |
C31H35N7O3
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| Molecular Weight |
554.6731018
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| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@@H](C)O[C@@H](CN2CC3(C2)OCc2cc(cnc32)N2C[C@H]3NCCO[C@@H]3C2)C1
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| InChI |
InChI=1S/C31H35N7O3/c1-20-12-38(27-5-4-21(10-32)29-25(27)3-2-6-34-29)14-24(41-20)13-36-18-31(19-36)30-22(17-40-31)9-23(11-35-30)37-15-26-28(16-37)39-8-7-33-26/h2-6,9,11,20,24,26,28,33H,7-8,12-19H2,1H3/t20-,24+,26-,28-/m1/s1/i6D
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| InChIKey |
RBFYADJEFGNDEK-PVROUYRZSA-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