General Information of the Compound
| Compound ID |
CP0115883
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| Compound Name |
2-[3-[6-(5-acetylthiophen-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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| Structure |
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| Formula |
C31H23FN4O3S
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| Molecular Weight |
550.615
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| Canonical SMILES |
CC(=O)c1cc(cs1)-c1cc2c(ncnc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
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| InChI |
InChI=1S/C31H23FN4O3S/c1-16(38)27-11-20(14-40-27)25-12-22-29(33-15-34-30(22)35-25)21-3-2-4-26(23(21)13-37)36-8-7-18-9-19(17-5-6-17)10-24(32)28(18)31(36)39/h2-4,7-12,14-15,17,37H,5-6,13H2,1H3,(H,33,34,35)
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| InChIKey |
PDOUUIMOCJLPBO-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