General Information of the Compound
Compound ID
CP0279533
Compound Name
3-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-2,5-dimethyl-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
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Structure
Formula
C22H30N4O3
Molecular Weight
398.507
Canonical SMILES
CCCN(CCOC)c1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1OC
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InChI
InChI=1S/C22H30N4O3/c1-7-10-25(11-12-27-4)20-13-15(2)23-22-21(16(3)24-26(20)22)18-9-8-17(28-5)14-19(18)29-6/h8-9,13-14H,7,10-12H2,1-6H3
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InChIKey
AKFWXFDMKRSYRD-UHFFFAOYSA-N
Physicochemical Property
logP
3.89314
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
61.12
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 9865624
SID: 14830393
ChEMBL ID
CHEMBL121896
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 76 nM
   TI
   LI
   LO
   TS
2
Ki = 3.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.4 nM