General Information of the Compound
| Compound ID |
CP0893520
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| Compound Name |
N-(3-(cyclohexylamino)propyl)-2-(4-(2-(1,3-dibutyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)ethyl)phenoxy)acetamide
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| Structure |
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| Formula |
C35H53N7O4
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| Molecular Weight |
635.854
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| Canonical SMILES |
CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCCC)c1=O
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| InChI |
InChI=1S/C35H53N7O4/c1-3-5-22-41-32-31(33(44)42(35(41)45)23-6-4-2)40-24-11-21-39(34(40)38-32)25-18-27-14-16-29(17-15-27)46-26-30(43)37-20-10-19-36-28-12-8-7-9-13-28/h14-17,28,36H,3-13,18-26H2,1-2H3,(H,37,43)
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| InChIKey |
HJBVYMPSVYMEAY-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: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3