General Information of the Compound
| Compound ID |
CP0574707
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| Compound Name |
(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3,9-dimethyl-3,4,4a,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
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| Structure |
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| Formula |
C26H29F3N2O2
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| Molecular Weight |
458.524
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| Canonical SMILES |
C[C@@H]1CC2C([C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)N(C)c1ccccc21
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| InChI |
InChI=1S/C26H29F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30(4)24(18)25(31(15)14-26(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,18,24-25H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,18?,24?,25-/m1/s1
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| InChIKey |
GSHNKOVUNZCMJG-PCQHVHAWSA-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