General Information of the Compound
| Compound ID |
CP0964121
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| Compound Name |
(E)-3-(4-((1R,3R)-2-Butyl-3-methyl-2,3,4,9-tetrahydro-1H-pyrido-[3,4-b]indol-1-yl)-3,5-difluorophenyl)acrylic Acid
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| Structure |
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| Formula |
C25H26F2N2O2
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| Molecular Weight |
424.491
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| Canonical SMILES |
CCCCN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
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| InChI |
InChI=1S/C25H26F2N2O2/c1-3-4-11-29-15(2)12-18-17-7-5-6-8-21(17)28-24(18)25(29)23-19(26)13-16(14-20(23)27)9-10-22(30)31/h5-10,13-15,25,28H,3-4,11-12H2,1-2H3,(H,30,31)/b10-9+/t15-,25-/m1/s1
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| InChIKey |
ABPBDOBEPNZWIQ-OCFXUSKDSA-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