General Information of the Compound
| Compound ID |
CP0528326
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| Compound Name |
5-[(4R,9aS)-8-[2-[6-[(3R,4S)-3-amino-4-fluoropyrrolidin-1-yl]pyridin-3-yl]ethyl]-4-methyl-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 |
C29H35FN8
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| Molecular Weight |
514.653
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| Canonical SMILES |
C[C@@H]1CN(C[C@@H]2CN(CCc3ccc(nc3)N3C[C@@H](N)[C@@H](F)C3)CCN12)c1ccc(C#N)c2ncccc12
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| InChI |
InChI=1S/C29H35FN8/c1-20-15-36(27-6-5-22(13-31)29-24(27)3-2-9-33-29)17-23-16-35(11-12-38(20)23)10-8-21-4-7-28(34-14-21)37-18-25(30)26(32)19-37/h2-7,9,14,20,23,25-26H,8,10-12,15-19,32H2,1H3/t20-,23+,25+,26-/m1/s1
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| InChIKey |
NGJZLHHIJBJNNG-RTOPKKFASA-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