General Information of the Compound
| Compound ID |
CP0258896
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| Compound Name |
6-cyclopropyl-2-[3-[6-(3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1-one
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| Structure |
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| Formula |
C30H25FN4O2S
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| Molecular Weight |
524.621
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| Canonical SMILES |
OCc1c(cccc1-n1ccc2cc(cc(F)c2c1=O)C1CC1)-c1ncnc2[nH]c(cc12)C1=CCSCC1
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| InChI |
InChI=1S/C30H25FN4O2S/c31-24-13-20(17-4-5-17)12-19-6-9-35(30(37)27(19)24)26-3-1-2-21(23(26)15-36)28-22-14-25(18-7-10-38-11-8-18)34-29(22)33-16-32-28/h1-3,6-7,9,12-14,16-17,36H,4-5,8,10-11,15H2,(H,32,33,34)
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| InChIKey |
JAYDNIWJCWDBNF-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