General Information of the Compound
| Compound ID |
CP0426925
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| Compound Name |
propan-2-yl 3-(3,4-difluorobenzoyl)-9-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
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| Structure |
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| Formula |
C25H23F3N2O3
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| Molecular Weight |
456.464
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| Canonical SMILES |
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccc(F)cc21)C(=O)c1ccc(F)c(F)c1
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| InChI |
InChI=1S/C25H23F3N2O3/c1-13(2)33-24(32)17-11-30(23(31)14-5-7-18(27)19(28)9-14)12-25(3,4)21-16-10-15(26)6-8-20(16)29-22(17)21/h5-11,13,29H,12H2,1-4H3
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| InChIKey |
ARRGMAZDPUJWJZ-UHFFFAOYSA-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
Protein ID: PT01286, Bile acid receptor
Protein ID: PT06303, Bile acid receptor