General Information of the Compound
| Compound ID |
CP0420894
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| Compound Name |
(2Z)-2-[[4-[3-[(3-fluorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
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| Structure |
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| Formula |
C29H22FN5O4
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| Molecular Weight |
523.524
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| Canonical SMILES |
NC(=O)c1cccc2C(=O)\C(Oc12)=C\c1ccc(cc1)C(=O)N1CCn2c(Cc3cccc(F)c3)nnc2C1
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| InChI |
InChI=1S/C29H22FN5O4/c30-20-4-1-3-18(13-20)15-24-32-33-25-16-34(11-12-35(24)25)29(38)19-9-7-17(8-10-19)14-23-26(36)21-5-2-6-22(28(31)37)27(21)39-23/h1-10,13-14H,11-12,15-16H2,(H2,31,37)/b23-14-
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| InChIKey |
CIRFJDIMELYXKB-UCQKPKSFSA-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