General Information of the Compound
| Compound ID |
CP0436049
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| Compound Name |
ethyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]piperidin-1-yl]acetate
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| Structure |
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| Formula |
C21H25N9O4
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| Molecular Weight |
467.49
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| Canonical SMILES |
CCOC(=O)CN1CCC(CC1)NC(=O)Nc1nc2nn(C)cc2c2nc(nn12)-c1ccco1
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| InChI |
InChI=1S/C21H25N9O4/c1-3-33-16(31)12-29-8-6-13(7-9-29)22-21(32)25-20-24-17-14(11-28(2)26-17)19-23-18(27-30(19)20)15-5-4-10-34-15/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H2,22,24,25,26,32)
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| InChIKey |
HOZPVJIARMMPMI-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