General Information of the Compound
| Compound ID |
CP0451123
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| Compound Name |
[4-[[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C33H32N6O6S
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| Molecular Weight |
640.722
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| Canonical SMILES |
CN(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1cc(=O)[nH]c(=O)n1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
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| InChI |
InChI=1S/C33H32N6O6S/c1-36(2)26-10-8-24(9-11-26)32(41)38-18-16-37(17-19-38)31-20-30(40)35-33(42)39(31)22-23-6-12-27(13-7-23)45-46(43,44)29-5-3-4-25-21-34-15-14-28(25)29/h3-15,20-21H,16-19,22H2,1-2H3,(H,35,40,42)
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| InChIKey |
YMBFNIIQUUIOKW-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: PT03393, P2X purinoceptor 3
Protein ID: PT01449, P2X purinoceptor 7