General Information of the Compound
| Compound ID |
CP0497195
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| Compound Name |
6-(4-(4-(3-fluorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1,3-diethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
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| Structure |
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| Formula |
C27H30FN5O4S
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| Molecular Weight |
539.633
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| Canonical SMILES |
CCn1c2cc([nH]c2c(=O)n(CC)c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1
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| InChI |
InChI=1S/C27H30FN5O4S/c1-3-32-24-17-23(29-25(24)26(34)33(4-2)27(32)35)20-8-10-22(11-9-20)38(36,37)31-14-12-30(13-15-31)18-19-6-5-7-21(28)16-19/h5-11,16-17,29H,3-4,12-15,18H2,1-2H3
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| InChIKey |
WMFFSBWHZODQOK-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: PT00840, Adenosine receptor A1
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3