General Information of the Compound
| Compound ID |
CP0862732
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| Compound Name |
1-((2R,3R,4S,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-3-[3-((4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-2,3,4,5-tetrahydro-1H-1lambda(6)-benzo[b]thiepin-5-yl)-phenyl]-urea
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| Structure |
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| Formula |
C40H55N3O9S
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| Molecular Weight |
753.959
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| Canonical SMILES |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3O)c2)[C@H]1O
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| InChI |
InChI=1S/C40H55N3O9S/c1-5-7-19-40(20-8-6-2)25-53(49,50)32-18-17-29(43(3)4)22-30(32)33(37(40)47)27-15-12-16-28(21-27)41-39(48)42-38-35(46)36(34(45)31(23-44)52-38)51-24-26-13-10-9-11-14-26/h9-18,21-22,31,33-38,44-47H,5-8,19-20,23-25H2,1-4H3,(H2,41,42,48)/t31-,33-,34-,35-,36+,37-,38-/m1/s1
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| InChIKey |
NAVXGANAZYCKRD-HANJNXQLSA-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