General Information of the Compound
| Compound ID |
CP0125761
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| Compound Name |
3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
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| Structure |
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| Formula |
C27H26ClF3N4O3S
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| Molecular Weight |
579.044
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| Canonical SMILES |
C[C@H]1CNCC[C@H]1Oc1c(C)cc(Cl)cc1-c1ccnc2cc(Cn3c(=O)ccn(CC(F)(F)F)c3=O)sc12
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| InChI |
InChI=1S/C27H26ClF3N4O3S/c1-15-9-17(28)10-20(24(15)38-22-4-6-32-12-16(22)2)19-3-7-33-21-11-18(39-25(19)21)13-35-23(36)5-8-34(26(35)37)14-27(29,30)31/h3,5,7-11,16,22,32H,4,6,12-14H2,1-2H3/t16-,22+/m0/s1
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| InChIKey |
AAWWECJHPHXAGX-KSFYIVLOSA-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