General Information of the Compound
Compound ID
CP0479963
Compound Name
3-[2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethyl]-9-hydroxy-2-methylpyrido[1,2-a]pyrimidin-4-one
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Structure
Formula
C22H21N3O3
Molecular Weight
375.428
Canonical SMILES
Cc1nc2c(O)cccn2c(=O)c1CCN1CCc2oc3ccccc3c2C1
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InChI
InChI=1S/C22H21N3O3/c1-14-15(22(27)25-10-4-6-18(26)21(25)23-14)8-11-24-12-9-20-17(13-24)16-5-2-3-7-19(16)28-20/h2-7,10,26H,8-9,11-13H2,1H3
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InChIKey
UDURNHDRCUMUOV-UHFFFAOYSA-N
Physicochemical Property
logP
3.05552
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
70.98
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 44376900
ChEMBL ID
CHEMBL162826
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: PT01089, Alpha-1A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 245.47 nM
   TI
   LI
   LO
   TS
Protein ID: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.6918 nM
   TI
   LI
   LO
   TS
Protein ID: PT02026, Alpha-2B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.738 nM
   TI
   LI
   LO
   TS
Protein ID: PT01598, Alpha-2C adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1.622 nM
   TI
   LI
   LO
   TS