General Information of the Compound
| Compound ID |
CP0423422
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| Compound Name |
4-[4-[3-(5-amino-1-oxo-2H-isoquinolin-3-yl)propyl]piperazin-1-yl]benzonitrile
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| Structure |
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| Formula |
C23H25N5O
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| Molecular Weight |
387.487
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| Canonical SMILES |
Nc1cccc2c1cc(CCCN1CCN(CC1)c1ccc(cc1)C#N)[nH]c2=O
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| InChI |
InChI=1S/C23H25N5O/c24-16-17-6-8-19(9-7-17)28-13-11-27(12-14-28)10-2-3-18-15-21-20(23(29)26-18)4-1-5-22(21)25/h1,4-9,15H,2-3,10-14,25H2,(H,26,29)
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| InChIKey |
DQFNQJDEGHPCEJ-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