General Information of the Compound
| Compound ID |
CP0345155
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| Compound Name |
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1-hydroxyethyl)-5-[methyl(methylsulfonyl)amino]benzamide
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| Structure |
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| Formula |
C29H35F2N3O6S
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| Molecular Weight |
591.677
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| Canonical SMILES |
COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(cc(c2)N(C)S(C)(=O)=O)C(C)O)c1
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| InChI |
InChI=1S/C29H35F2N3O6S/c1-18(35)21-12-22(14-25(13-21)34(2)41(4,38)39)29(37)33-27(11-20-8-23(30)15-24(31)9-20)28(36)17-32-16-19-6-5-7-26(10-19)40-3/h5-10,12-15,18,27-28,32,35-36H,11,16-17H2,1-4H3,(H,33,37)/t18?,27-,28+/m0/s1
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| InChIKey |
AOHCVFKYUINLAB-BVOUXSJDSA-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