General Information of the Compound
| Compound ID |
CP0463808
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| Compound Name |
(3S,4R)-4-(5-Ethoxy-benzothiazol-2-ylamino)-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile
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| Structure |
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| Formula |
C21H21N3O3S
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| Molecular Weight |
395.484
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| Canonical SMILES |
CCOc1ccc2nc(S[C@H]3[C@H](O)C(C)(C)Oc4ccc(cc34)C#N)[nH]c2c1
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| InChI |
InChI=1S/C21H21N3O3S/c1-4-26-13-6-7-15-16(10-13)24-20(23-15)28-18-14-9-12(11-22)5-8-17(14)27-21(2,3)19(18)25/h5-10,18-19,25H,4H2,1-3H3,(H,23,24)/t18-,19+/m1/s1
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| InChIKey |
DYBFCWUMAUKLKZ-MOPGFXCFSA-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