General Information of the Compound
Compound ID
CP0450928
Compound Name
N-benzyl-2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N-methylacetamide
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Formula
C25H26N4O2
Molecular Weight
414.509
Canonical SMILES
COc1ccc(cc1)-c1nn2c(C)cc(C)nc2c1CC(=O)N(C)Cc1ccccc1
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InChI
InChI=1S/C25H26N4O2/c1-17-14-18(2)29-25(26-17)22(24(27-29)20-10-12-21(31-4)13-11-20)15-23(30)28(3)16-19-8-6-5-7-9-19/h5-14H,15-16H2,1-4H3
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InChIKey
ZLYNGRLFEMETRY-UHFFFAOYSA-N
Physicochemical Property
logP
4.22284
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
59.73
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
31

"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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ChEMBL ID
CHEMBL4742003
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: PT01817, Translocator protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
Ki = 9.3 nM
   TI
   LI
   LO
   TS
2
Ki = 27.3 nM
   TI
   LI
   LO
   TS