General Information of the Compound
Compound ID
CP0948371
Compound Name
(+/-)-Isopropyl 2-Methyl-4-(1H-pyrrol-2-yl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylate
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Structure
Formula
C19H20N4O2
Molecular Weight
336.395
Canonical SMILES
CC1=C(C(=O)OC(C)C)C(c2ccc[nH]2)n2c(nc3ccccc32)N1
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InChI
InChI=1S/C19H20N4O2/c1-11(2)25-18(24)16-12(3)21-19-22-13-7-4-5-9-15(13)23(19)17(16)14-8-6-10-20-14/h4-11,17,20H,1-3H3,(H,21,22)
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InChIKey
VHGQLJLLRQYJDM-UHFFFAOYSA-N
Physicochemical Property
logP
3.6049
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
71.94
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 156009568
ChEMBL ID
CHEMBL4634269
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: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 31.3 nM
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