General Information of the Compound
| Compound ID |
CP0962305
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| Compound Name |
3-((1R,3R)-1-(2,6-Difluoro-4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl)-2-fluoro-2-methylpropanenitrile
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| Formula |
C28H30F4N4O
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| Molecular Weight |
514.567
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| Canonical SMILES |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@](C)(F)C#N
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| InChI |
InChI=1S/C28H30F4N4O/c1-17-9-21-20-5-3-4-6-24(20)34-26(21)27(36(17)16-28(2,32)15-33)25-22(30)10-19(11-23(25)31)37-8-7-35-13-18(12-29)14-35/h3-6,10-11,17-18,27,34H,7-9,12-14,16H2,1-2H3/t17-,27-,28-/m1/s1
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| InChIKey |
JTBDQSWDFRWXRT-SGNOPVRASA-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