General Information of the Compound
| Compound ID |
CP0870563
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| Compound Name |
(S)-4-(4-(3-(5-amino-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 |
C25H25N5O
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| Molecular Weight |
411.509
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| Canonical SMILES |
N#Cc1ccc(N2CCN([C@@H]3C=C(c4cc5c(N)cccc5c(=O)[nH]4)CC3)CC2)cc1
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| InChI |
InChI=1S/C25H25N5O/c26-16-17-4-7-19(8-5-17)29-10-12-30(13-11-29)20-9-6-18(14-20)24-15-22-21(25(31)28-24)2-1-3-23(22)27/h1-5,7-8,14-15,20H,6,9-13,27H2,(H,28,31)/t20-/m0/s1
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| InChIKey |
UYSWVENMUWDLDZ-FQEVSTJZSA-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