General Information of the Compound
| Compound ID |
CP0478404
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| Compound Name |
4-[5-acetamido-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]hexyl]benzamide
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| Structure |
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| Formula |
C43H42F3N7O7S
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| Molecular Weight |
857.912
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| Canonical SMILES |
CC(=O)Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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| InChI |
InChI=1S/C43H42F3N7O7S/c1-24(55)52-41-32(34(56)25-10-5-4-6-11-25)31(28-12-9-13-29(20-28)43(44,45)46)37(61-41)26-14-16-27(17-15-26)40(59)48-19-8-3-2-7-18-47-38-33-39(50-22-49-38)53(23-51-33)42-36(58)35(57)30(21-54)60-42/h4-6,9-17,20,22-23,30,35-36,42,54,57-58H,2-3,7-8,18-19,21H2,1H3,(H,48,59)(H,52,55)(H,47,49,50)/t30-,35-,36-,42-/m1/s1
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| InChIKey |
VZUSXSUHNAAHPY-IEHZUEKLSA-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