General Information of the Compound
| Compound ID |
CP0481830
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| Compound Name |
1-[(2S,3'R)-3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-8'-fluorospiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
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| Structure |
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| Formula |
C20H18F3N3O2S
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| Molecular Weight |
421.444
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| Canonical SMILES |
CC(=O)N1N=C(S[C@]11[C@H](CCN)COc2c(F)cccc12)c1cc(F)ccc1F
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| InChI |
InChI=1S/C20H18F3N3O2S/c1-11(27)26-20(29-19(25-26)14-9-13(21)5-6-16(14)22)12(7-8-24)10-28-18-15(20)3-2-4-17(18)23/h2-6,9,12H,7-8,10,24H2,1H3/t12-,20+/m1/s1
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| InChIKey |
WBSYKUINPIEBOY-ODXCJYRJSA-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