General Information of the Compound
| Compound ID |
CP0112424
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| Compound Name |
(3R,4S,5S)-3-[(3-tert-butylphenyl)methylamino]-5-(1H-indazol-5-ylmethyl)-1,1-dioxothian-4-ol
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| Structure |
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| Formula |
C24H31N3O3S
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| Molecular Weight |
441.597
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| Canonical SMILES |
CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ncc4c3)[C@@H]2O)c1
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| InChI |
InChI=1S/C24H31N3O3S/c1-24(2,3)20-6-4-5-17(11-20)12-25-22-15-31(29,30)14-19(23(22)28)10-16-7-8-21-18(9-16)13-26-27-21/h4-9,11,13,19,22-23,25,28H,10,12,14-15H2,1-3H3,(H,26,27)/t19-,22+,23+/m1/s1
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| InChIKey |
BEVHHCFYKZXXNE-OIBXWCBGSA-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