General Information of the Compound
| Compound ID |
CP0408623
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| Compound Name |
CHEMBL386777
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| Formula |
C22H31N5O5
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| Molecular Weight |
445.52
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| Canonical SMILES |
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)[C@@]12CC[C@@](CC1)(CC2)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C22H31N5O5/c1-3-11-26-16-15(17(30)27(12-4-2)20(26)32)24-18(25-16)21-5-8-22(9-6-21,10-7-21)19(31)23-13-14(28)29/h3-13H2,1-2H3,(H,23,31)(H,24,25)(H,28,29)/t21-,22+
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| InChIKey |
CSJZKKRAYVYQCY-SZPZYZBQSA-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: PT00862, Adenosine receptor A2a