General Information of the Compound
| Compound ID |
CP0260228
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| Compound Name |
1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]sulfanylphenyl]urea
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| Structure |
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| Formula |
C32H37F3N10O2S
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| Molecular Weight |
682.777
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| Canonical SMILES |
Cc1c(C)c(nnc1N1CCC(CC1)NC(=O)Nc1ccc(Sc2nc(NC3CCOCC3)ncc2C(F)(F)F)cc1)-c1ccnn1C
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| InChI |
InChI=1S/C32H37F3N10O2S/c1-19-20(2)28(43-42-27(19)26-8-13-37-44(26)3)45-14-9-22(10-15-45)40-31(46)39-21-4-6-24(7-5-21)48-29-25(32(33,34)35)18-36-30(41-29)38-23-11-16-47-17-12-23/h4-8,13,18,22-23H,9-12,14-17H2,1-3H3,(H,36,38,41)(H2,39,40,46)
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| InChIKey |
DJJWIPBFDUHILD-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