General Information of the Compound
| Compound ID |
CP0436749
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| Compound Name |
ethyl 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetate
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| Structure |
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| Formula |
C24H23N7O3
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| Molecular Weight |
457.494
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| Canonical SMILES |
CCOC(=O)COc1ccc(cc1)-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
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| InChI |
InChI=1S/C24H23N7O3/c1-2-33-20(32)15-34-18-10-8-17(9-11-18)21-27-23-19-14-26-30(13-12-16-6-4-3-5-7-16)22(19)28-24(25)31(23)29-21/h3-11,14H,2,12-13,15H2,1H3,(H2,25,28)
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| InChIKey |
QXUUJXYXTIKCSF-UHFFFAOYSA-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