General Information of the Compound
| Compound ID |
CP0422803
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| Compound Name |
(3S,4R)-6-Chloro-[2-hydroxy-6-(4-methoxy-benzenesulfonyl)-2,2-dimethyl-chroman-4-yl]-benzo[d]isoxazol-3-one
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| Structure |
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| Formula |
C25H22ClNO7S
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| Molecular Weight |
515.971
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| Canonical SMILES |
COc1ccc(cc1)S(=O)(=O)c1ccc2OC(C)(C)[C@@H](O)[C@@H](c2c1)n1oc2cc(Cl)ccc2c1=O
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| InChI |
InChI=1S/C25H22ClNO7S/c1-25(2)23(28)22(27-24(29)18-10-4-14(26)12-21(18)34-27)19-13-17(9-11-20(19)33-25)35(30,31)16-7-5-15(32-3)6-8-16/h4-13,22-23,28H,1-3H3/t22-,23+/m1/s1
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| InChIKey |
MUWPSWHMNVWJOX-PKTZIBPZSA-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