General Information of the Compound
| Compound ID |
CP0902702
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| Compound Name |
(R)-4-(4-(3-(5-amino-7-fluoro-1-oxo-1,2-dihydroisoquinolin-3-yl)cyclopent-2-en-1-yl)piperazin-1-yl)benzonitrile
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| Structure |
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| Formula |
C25H24FN5O
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| Molecular Weight |
429.499
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| Canonical SMILES |
N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
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| InChI |
InChI=1S/C25H24FN5O/c26-18-12-22-21(23(28)13-18)14-24(29-25(22)32)17-3-6-20(11-17)31-9-7-30(8-10-31)19-4-1-16(15-27)2-5-19/h1-2,4-5,11-14,20H,3,6-10,28H2,(H,29,32)/t20-/m1/s1
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| InChIKey |
PQHSBQMZINJNST-HXUWFJFHSA-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