General Information of the Compound
| Compound ID |
CP0421617
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| Compound Name |
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide
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| Structure |
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| Formula |
C37H45N9O3
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| Molecular Weight |
663.827
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| Canonical SMILES |
CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
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| InChI |
InChI=1S/C37H45N9O3/c1-23(2)45-20-27(40-21-45)16-17-38-37-43-34(39-19-28(24-10-5-3-6-11-24)25-12-7-4-8-13-25)31-35(44-37)46(22-41-31)30-18-29(32(47)33(30)48)42-36(49)26-14-9-15-26/h3-8,10-13,20-23,26,28-30,32-33,47-48H,9,14-19H2,1-2H3,(H,42,49)(H2,38,39,43,44)/t29-,30+,32+,33-/m0/s1
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| InChIKey |
CBCHGIXGPCYRNF-USMNODJMSA-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
Protein ID: PT01279, Adenosine receptor A3