General Information of the Compound
| Compound ID |
CP0411508
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| Compound Name |
MLS003107619
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| Structure |
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| Formula |
C35H33F2N5O8S
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| Molecular Weight |
721.739
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| Canonical SMILES |
Cc1ccc(cc1)S(=O)(=O)N(CC#C)C[C@@H]1[C@@H](OC(=O)NCc2ccccc2F)[C@H](Cn2n1c(=O)ccc2=O)OC(=O)NCc1ccccc1F
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| InChI |
InChI=1S/C35H33F2N5O8S/c1-3-18-40(51(47,48)26-14-12-23(2)13-15-26)21-29-33(50-35(46)39-20-25-9-5-7-11-28(25)37)30(22-41-31(43)16-17-32(44)42(29)41)49-34(45)38-19-24-8-4-6-10-27(24)36/h1,4-17,29-30,33H,18-22H2,2H3,(H,38,45)(H,39,46)/t29-,30+,33-/m1/s1
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| InChIKey |
HFEXDBSTBFDGHH-YLJHYDRVSA-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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06101, Latent membrane protein 1
Protein ID: PT06124, Paired box protein Pax-8