General Information of the Compound
| Compound ID |
CP0938229
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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-((3S,4R,5R)-3-butyl-7-dimethylamino-3-ethyl-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 |
C38H51N3O9S
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| Molecular Weight |
725.905
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| Canonical SMILES |
CCCC[C@]1(CC)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/C38H51N3O9S/c1-5-7-18-38(6-2)23-51(47,48)30-17-16-27(41(3)4)20-28(30)31(35(38)45)25-14-11-15-26(19-25)39-37(46)40-36-33(44)34(32(43)29(21-42)50-36)49-22-24-12-9-8-10-13-24/h8-17,19-20,29,31-36,42-45H,5-7,18,21-23H2,1-4H3,(H2,39,40,46)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1
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| InChIKey |
NLPRUKQLVITDKM-RTNCXNSASA-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