General Information of the Compound
Compound ID
CP0116903
Compound Name
3-(6-(dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine
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Structure
Formula
C22H32N6
Molecular Weight
380.54
Canonical SMILES
CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1cnc(cc1C)N(C)C
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InChI
InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
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InChIKey
ANNRUWYFVIGKHA-UHFFFAOYSA-N
Physicochemical Property
logP
4.40896
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
49.56
Hydrogen Bond Donor Count
0
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: 9821250
SID: 14780138
ChEMBL ID
CHEMBL309138
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
CL000016 IMR-32 Homo sapiens (Human)  4
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
2
Ki = 3 nM
   TI
   LI
   LO
   TS
3
Ki = 5 nM
   TI
   LI
   LO
   TS
4
Ki = 8.3 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  8
1
IC50 = 8.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 17 nM
   TI
   LI
   LO
   TS
3
IC50 = 28.18 nM
   TI
   LI
   LO
   TS
4
IC50 = 50 nM
   TI
   LI
   LO
   TS
5
IC50 = 67 nM
   TI
   LI
   LO
   TS
6
Kd = 0.303 nM
   TI
   LI
   LO
   TS
7
Ki = 3.5 nM
   TI
   LI
   LO
   TS
8
Ki = 12 nM
   TI
   LI
   LO
   TS
CL000025 HEK-293T Homo sapiens (Human)  1
1
Ki = 2.6 nM
   TI
   LI
   LO
   TS
CL000041 LTK- Mus musculus (Mouse)  1
1
Ki = 7.8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3 nM