General Information of the Compound
Compound ID
CP0962508
Compound Name
N-(2-(4-(4-fluorobenzyl)piperazin-1-yl)-6-methylpyridin-3-yl)-5-methoxy-1-methyl-1H-pyrazole-4-carboxamide
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Structure
Formula
C23H27FN6O2
Molecular Weight
438.507
Canonical SMILES
COc1c(C(=O)Nc2ccc(C)nc2N2CCN(Cc3ccc(F)cc3)CC2)cnn1C
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InChI
InChI=1S/C23H27FN6O2/c1-16-4-9-20(27-22(31)19-14-25-28(2)23(19)32-3)21(26-16)30-12-10-29(11-13-30)15-17-5-7-18(24)8-6-17/h4-9,14H,10-13,15H2,1-3H3,(H,27,31)
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InChIKey
CBPKIUPMYMSROI-UHFFFAOYSA-N
Physicochemical Property
logP
2.84572
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
75.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 135349190
ChEMBL ID
CHEMBL4466902
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 316.23 nM
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