General Information of the Compound
Compound ID
CP0572896
Compound Name
5-methyl-7-(2-phenylpyrrolidin-1-yl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine
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Structure
Formula
C22H21N5
Molecular Weight
355.445
Canonical SMILES
Cc1cc(N2CCCC2c2ccccc2)n2ncc(-c3ccccn3)c2n1
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InChI
InChI=1S/C22H21N5/c1-16-14-21(26-13-7-11-20(26)17-8-3-2-4-9-17)27-22(25-16)18(15-24-27)19-10-5-6-12-23-19/h2-6,8-10,12,14-15,20H,7,11,13H2,1H3
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InChIKey
WNSBJNCXHRLWFJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.44122
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
46.32
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 168287379
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: PT03123, G-protein coupled receptor 39
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 17 nM
   TI
   LI
   LO
   TS
2
EC50 > 27100 nM
   TI
   LI
   LO
   TS