General Information of the Compound
| Compound ID |
CP0870596
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| Compound Name |
(1R,3R)-1-(2,6-difluoro-4-(1-(prop-2-ynyl)azetidin-3-yloxy)phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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| Structure |
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| Formula |
C28H30F3N3O
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| Molecular Weight |
481.562
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| Canonical SMILES |
C#CCN1CC(Oc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)C1
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| InChI |
InChI=1S/C28H30F3N3O/c1-5-10-33-14-19(15-33)35-18-12-22(29)25(23(30)13-18)27-26-21(20-8-6-7-9-24(20)32-26)11-17(2)34(27)16-28(3,4)31/h1,6-9,12-13,17,19,27,32H,10-11,14-16H2,2-4H3/t17-,27-/m1/s1
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| InChIKey |
YJGQQJPEEYBAQU-XGCWNURASA-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