General Information of the Compound
| Compound ID |
CP0433856
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| Compound Name |
6-[4-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C31H33ClN6O4S
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| Molecular Weight |
621.163
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| Canonical SMILES |
CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)N2CCN(CC2)c2nc3ccc(Cl)cc3s2)cc1
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| InChI |
InChI=1S/C31H33ClN6O4S/c1-3-11-37-25-18-24(33-28(25)29(40)38(12-4-2)31(37)41)20-5-8-22(9-6-20)42-19-27(39)35-13-15-36(16-14-35)30-34-23-10-7-21(32)17-26(23)43-30/h5-10,17-18,33H,3-4,11-16,19H2,1-2H3
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| InChIKey |
FIPCWXMPGWCHJR-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