General Information of the Compound
| Compound ID |
CP0394403
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| Compound Name |
6-[4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]phenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C29H29ClN6O4S
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| Molecular Weight |
593.109
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| Canonical SMILES |
CCCn1c2cc([nH]c2c(=O)n(C)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2nc3ccc(Cl)cc3s2)cc1
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| InChI |
InChI=1S/C29H29ClN6O4S/c1-3-10-36-23-16-22(31-26(23)27(38)33(2)29(36)39)18-4-7-20(8-5-18)40-17-25(37)34-11-13-35(14-12-34)28-32-21-9-6-19(30)15-24(21)41-28/h4-9,15-16,31H,3,10-14,17H2,1-2H3
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| InChIKey |
AXULASFETXLXAO-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: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b