General Information of the Compound
| Compound ID |
CP0247726
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| Compound Name |
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-(4-methoxyphenyl)sulfanyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
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| Structure |
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| Formula |
C39H45F2N3O5S
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| Molecular Weight |
705.868
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| Canonical SMILES |
CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(OC)c1
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| InChI |
InChI=1S/C39H45F2N3O5S/c1-5-14-44(15-6-2)39(47)29-20-28(21-35(22-29)50-34-12-10-32(48-3)11-13-34)38(46)43-36(19-27-16-30(40)23-31(41)17-27)37(45)25-42-24-26-8-7-9-33(18-26)49-4/h7-13,16-18,20-23,36-37,42,45H,5-6,14-15,19,24-25H2,1-4H3,(H,43,46)/t36-,37+/m0/s1
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| InChIKey |
DBNURGUCIBRASG-PQQNNWGCSA-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