General Information of the Compound
| Compound ID |
CP0451275
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| Compound Name |
5-[(2S,6R)-11-[(3S)-3-amino-3-methylpyrrolidin-1-yl]-6-methyl-4,7,10-triazatricyclo[7.4.0.02,7]trideca-1(9),10,12-trien-4-yl]-2-deuterioquinoline-8-carbonitrile
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| Structure |
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| Formula |
C26H29N7
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| Molecular Weight |
440.5731018
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| Canonical SMILES |
[2H]c1ccc2c(ccc(C#N)c2n1)N1C[C@H]2N(Cc3nc(ccc23)N2CC[C@](C)(N)C2)[C@H](C)C1
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| InChI |
InChI=1S/C26H29N7/c1-17-13-32(22-7-5-18(12-27)25-20(22)4-3-10-29-25)15-23-19-6-8-24(30-21(19)14-33(17)23)31-11-9-26(2,28)16-31/h3-8,10,17,23H,9,11,13-16,28H2,1-2H3/t17-,23-,26+/m1/s1/i10D
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| InChIKey |
PSXDZZXSZUZECH-JJCXTKOYSA-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