General Information of the Compound
| Compound ID |
CP0942738
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| Compound Name |
(3S,4R)-4-[[(2S)-1-chloro-3-methylbutan-2-yl]-methylamino]-3-hydroxy-2,2-dimethyl-3,4,4a,8a-tetrahydrochromene-6-carbonitrile
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| Structure |
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| Formula |
C18H27ClN2O2
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| Molecular Weight |
338.879
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| Canonical SMILES |
CC(C)[C@@H](CCl)N(C)[C@@H]1C2C=C(C#N)C=CC2OC(C)(C)[C@H]1O
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| InChI |
InChI=1S/C18H27ClN2O2/c1-11(2)14(9-19)21(5)16-13-8-12(10-20)6-7-15(13)23-18(3,4)17(16)22/h6-8,11,13-17,22H,9H2,1-5H3/t13?,14-,15?,16-,17+/m1/s1
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| InChIKey |
HOBXSQABSDKZBJ-AEFXTWNNSA-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