General Information of the Compound
Compound ID
CP0500973
Compound Name
1,3-Dimethyl-8-[3-(2-pyrrolidin-1-ylethoxy)-phenyl]xanthine
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Structure
Formula
C19H23N5O3
Molecular Weight
369.425
Canonical SMILES
Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cccc(OCCN2CCCC2)c1
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InChI
InChI=1S/C19H23N5O3/c1-22-17-15(18(25)23(2)19(22)26)20-16(21-17)13-6-5-7-14(12-13)27-11-10-24-8-3-4-9-24/h5-7,12H,3-4,8-11H2,1-2H3,(H,20,21)
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InChIKey
XQDUFOCVAIJNAY-UHFFFAOYSA-N
Physicochemical Property
logP
1.1019
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
85.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
27

"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).

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PubChem ID
CID: 42631924
SID: 81070983
ChEMBL ID
CHEMBL486316
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 1600 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 400 nM
   TI
   LI
   LO
   TS