General Information of the Compound
| Compound ID |
CP0870470
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| Compound Name |
(S)-4-(4-(3-(5-amino-7-fluoro-1-oxo-1,2-dihydroisoquinolin-3-yl)cyclopent-2-enyl)piperazin-1-yl)-3-fluorobenzonitrile
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| Formula |
C25H23F2N5O
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| Molecular Weight |
447.489
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| Canonical SMILES |
N#Cc1ccc(N2CCN([C@@H]3C=C(c4cc5c(N)cc(F)cc5c(=O)[nH]4)CC3)CC2)c(F)c1
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| InChI |
InChI=1S/C25H23F2N5O/c26-17-11-20-19(22(29)12-17)13-23(30-25(20)33)16-2-3-18(10-16)31-5-7-32(8-6-31)24-4-1-15(14-28)9-21(24)27/h1,4,9-13,18H,2-3,5-8,29H2,(H,30,33)/t18-/m0/s1
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| InChIKey |
AXXNBSKROWNMJJ-SFHVURJKSA-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