General Information of the Compound
| Compound ID |
CP0399698
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| Compound Name |
2-Chloro-N6-cyclopentyl-9H-[2-C-methyl-5-deoxy-5-(2-fluorophenylthio)-beta-D-ribofuranosyl]adenine
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| Structure |
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| Formula |
C22H25ClFN5O3S
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| Molecular Weight |
493.992
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| Canonical SMILES |
C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc12
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| InChI |
InChI=1S/C22H25ClFN5O3S/c1-22(31)17(30)14(10-33-15-9-5-4-8-13(15)24)32-20(22)29-11-25-16-18(26-12-6-2-3-7-12)27-21(23)28-19(16)29/h4-5,8-9,11-12,14,17,20,30-31H,2-3,6-7,10H2,1H3,(H,26,27,28)/t14-,17-,20-,22-/m1/s1
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| InChIKey |
BCVLVMKKFUPZOJ-WJUSGVQTSA-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