General Information of the Compound
| Compound ID |
CP0544796
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| Compound Name |
N-[4-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]butyl]benzamide
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| Structure |
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| Formula |
C27H30N6O5
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| Molecular Weight |
518.574
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(Nc3ccc(CCCCNC(=O)c4ccccc4)cc3)ncnc12
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| InChI |
InChI=1S/C27H30N6O5/c34-14-20-22(35)23(36)27(38-20)33-16-31-21-24(29-15-30-25(21)33)32-19-11-9-17(10-12-19)6-4-5-13-28-26(37)18-7-2-1-3-8-18/h1-3,7-12,15-16,20,22-23,27,34-36H,4-6,13-14H2,(H,28,37)(H,29,30,32)/t20-,22-,23-,27-/m1/s1
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| InChIKey |
OOZCAXPJGVJMCS-TXJANDSUSA-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3