General Information of the Compound
| Compound ID |
CP0411716
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| Compound Name |
2-chloro-4,4-difluoro-1'-[[1-(3-fluoropyridin-2-yl)-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];2,3-dihydroxybutanedioic acid
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| Structure |
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| Formula |
C21H20ClF3N4OS
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| Molecular Weight |
468.932
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| Canonical SMILES |
Cc1nn(cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc21)-c1ncccc1F
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| InChI |
InChI=1S/C21H20ClF3N4OS.C4H6O6/c1-13-14(11-29(27-13)19-16(23)3-2-6-26-19)10-28-7-4-20(5-8-28)18-15(9-17(22)31-18)21(24,25)12-30-20;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11H,4-5,7-8,10,12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
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| InChIKey |
ITMZJOPRUNLERC-UHFFFAOYSA-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