General Information of the Compound
| Compound ID |
CP0455718
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| Compound Name |
[4-[3-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] 3-(cyclopropylcarbamoyl)benzenesulfonate
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| Structure |
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| Formula |
C33H35N5O5S
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| Molecular Weight |
613.74
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| Canonical SMILES |
CN(C)c1ccc(cc1)C(=O)N1CCC(CC1)n1cncc1-c1ccc(OS(=O)(=O)c2cccc(c2)C(=O)NC2CC2)cc1
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| InChI |
InChI=1S/C33H35N5O5S/c1-36(2)27-12-6-24(7-13-27)33(40)37-18-16-28(17-19-37)38-22-34-21-31(38)23-8-14-29(15-9-23)43-44(41,42)30-5-3-4-25(20-30)32(39)35-26-10-11-26/h3-9,12-15,20-22,26,28H,10-11,16-19H2,1-2H3,(H,35,39)
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| InChIKey |
MUCFYQFETABRSU-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