General Information of the Compound
Compound ID
CP0411033
Compound Name
propan-2-yl 2-methyl-4-(1,3-oxazol-4-yl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
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Structure
Formula
C18H18N4O3
Molecular Weight
338.367
Canonical SMILES
CC(C)OC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cocn1
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InChI
InChI=1S/C18H18N4O3/c1-10(2)25-17(23)15-11(3)20-18-21-12-6-4-5-7-14(12)22(18)16(15)13-8-24-9-19-13/h4-10,16H,1-3H3,(H,20,21)
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InChIKey
WHIVUUFIGSWFFX-UHFFFAOYSA-N
Physicochemical Property
logP
3.2648
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
82.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 156019165
ChEMBL ID
CHEMBL4646279
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 = 43.41 nM
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