General Information of the Compound
| Compound ID |
CP0152091
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| Compound Name |
5-(1-(allyloxyimino)ethyl)-N1-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-N3-(1-(4-fluorophenyl)ethyl)isophthalamide
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| Structure |
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| Formula |
C39H41F3N4O5
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| Molecular Weight |
702.774
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| Canonical SMILES |
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(cc(c2)C(=O)NC(C)c2ccc(F)cc2)C(\C)=N/OCC=C)c1
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| InChI |
InChI=1S/C39H41F3N4O5/c1-5-13-51-46-25(3)29-18-30(38(48)44-24(2)28-9-11-32(40)12-10-28)20-31(19-29)39(49)45-36(17-27-14-33(41)21-34(42)15-27)37(47)23-43-22-26-7-6-8-35(16-26)50-4/h5-12,14-16,18-21,24,36-37,43,47H,1,13,17,22-23H2,2-4H3,(H,44,48)(H,45,49)/b46-25-/t24?,36-,37+/m0/s1
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| InChIKey |
PIARWSPEDHQQNY-HYAUKLNUSA-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