General Information of the Compound
| Compound ID |
CP0031968
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| Compound Name |
3-[4-(3-chloro-4-propan-2-yloxyanilino)-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
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| Structure |
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| Formula |
C23H25ClN4O5
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| Molecular Weight |
472.929
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| Canonical SMILES |
CC(C)Oc1ccc(Nc2nc(=O)n(CCC(O)=O)c(=O)n2Cc2ccc(C)cc2)cc1Cl
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| InChI |
InChI=1S/C23H25ClN4O5/c1-14(2)33-19-9-8-17(12-18(19)24)25-21-26-22(31)27(11-10-20(29)30)23(32)28(21)13-16-6-4-15(3)5-7-16/h4-9,12,14H,10-11,13H2,1-3H3,(H,29,30)(H,25,26,31)
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| InChIKey |
KRHNDEFYSFIWAD-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: PT04758, P2X purinoceptor 1
Protein ID: PT04148, P2X purinoceptor 2
Protein ID: PT03393, P2X purinoceptor 3
Protein ID: PT02908, P2X purinoceptor 4
Protein ID: PT01449, P2X purinoceptor 7