General Information of the Compound
| Compound ID |
CP0457272
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| Compound Name |
2-[3-[2-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
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| Structure |
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| Formula |
C33H29FN4O3
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| Molecular Weight |
548.618
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| Canonical SMILES |
CC(=O)N1CCC(=CC1)c1cc2c(ccnc2[nH]1)-c1cccc(c1CO)-n1ccc2cc(cc(F)c2c1=O)C1CC1
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| InChI |
InChI=1S/C33H29FN4O3/c1-19(40)37-12-8-21(9-13-37)29-17-26-25(7-11-35-32(26)36-29)24-3-2-4-30(27(24)18-39)38-14-10-22-15-23(20-5-6-20)16-28(34)31(22)33(38)41/h2-4,7-8,10-11,14-17,20,39H,5-6,9,12-13,18H2,1H3,(H,35,36)
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| InChIKey |
BQFSATDKBALZPA-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