General Information of the Compound
| Compound ID |
CP0540730
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| Compound Name |
4-[4-[3-(5-amino-7-fluoro-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]-N-methylbenzamide
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| Structure |
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| Formula |
C24H28FN5O2
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| Molecular Weight |
437.519
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| Canonical SMILES |
CNC(=O)c1ccc(cc1)N1CCN(CCCc2cc3c(N)cc(F)cc3c(=O)[nH]2)CC1
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| InChI |
InChI=1S/C24H28FN5O2/c1-27-23(31)16-4-6-19(7-5-16)30-11-9-29(10-12-30)8-2-3-18-15-20-21(24(32)28-18)13-17(25)14-22(20)26/h4-7,13-15H,2-3,8-12,26H2,1H3,(H,27,31)(H,28,32)
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| InChIKey |
NSRSVDVZPFIILV-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
Protein ID: PT00839, Poly [ADP-ribose] polymerase 1
Protein ID: PT01328, Poly [ADP-ribose] polymerase 2