General Information of the Compound
| Compound ID |
CP0381852
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| Compound Name |
4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide
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| Structure |
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| Formula |
C28H32FN5O4S
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| Molecular Weight |
553.66
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| Canonical SMILES |
CCn1c2cc([nH]c2c(=O)n(CC)c1=O)-c1ccc(cc1)S(=O)(=O)NC1CCN(Cc2ccc(F)cc2)CC1
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| InChI |
InChI=1S/C28H32FN5O4S/c1-3-33-25-17-24(30-26(25)27(35)34(4-2)28(33)36)20-7-11-23(12-8-20)39(37,38)31-22-13-15-32(16-14-22)18-19-5-9-21(29)10-6-19/h5-12,17,22,30-31H,3-4,13-16,18H2,1-2H3
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| InChIKey |
FHNRQFQBRJWCQY-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