General Information of the Compound
| Compound ID |
CP0956138
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| Compound Name |
3-((1R,3R)-1-(4-(Azetidin-3-yloxy)-2,6-difluorophenyl)-3-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)-2,2-difluoropropan-1-ol
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| Structure |
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| Formula |
C27H30F5N3O2
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| Molecular Weight |
523.546
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| Canonical SMILES |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
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| InChI |
InChI=1S/C27H30F5N3O2/c1-16-9-20-19-5-2-3-6-23(19)33-25(20)26(35(16)14-27(31,32)15-36)24-21(29)10-17(11-22(24)30)37-18-12-34(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33,36H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1
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| InChIKey |
PDEUKJWLDSLNGD-AKJBCIBTSA-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