General Information of the Compound
Compound ID
CP0428531
Compound Name
[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl 4-(4-fluorophenyl)piperazine-1-carboxylate
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Structure
Formula
C30H34FN5O4
Molecular Weight
547.631
Canonical SMILES
CCCn1c2cc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(COC(=O)N2CCN(CC2)c2ccc(F)cc2)cc1
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InChI
InChI=1S/C30H34FN5O4/c1-3-13-35-26-19-25(32-27(26)28(37)36(14-4-2)29(35)38)22-7-5-21(6-8-22)20-40-30(39)34-17-15-33(16-18-34)24-11-9-23(31)10-12-24/h5-12,19,32H,3-4,13-18,20H2,1-2H3
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InChIKey
JAKXALAHCLXZAI-UHFFFAOYSA-N
Physicochemical Property
logP
4.5762
Rotatable Bonds
8
Heavy Atom Count
40
Polar Areas
92.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 44574281
ChEMBL ID
CHEMBL466828
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 50.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 42.7 nM
   TI
   LI
   LO
   TS