General Information of the Compound
Compound ID
CP0634337
Compound Name
1-Isobutyl-4-(5-methylpyridin-2-yl)-1H-indazole-6-carboxylic acid (5-methylpyrazin-2-ylmethyl)amide
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Structure
Formula
C24H26N6O
Molecular Weight
414.513
Canonical SMILES
Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(C)C)nc1
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InChI
InChI=1S/C24H26N6O/c1-15(2)14-30-23-8-18(24(31)28-12-19-11-25-17(4)10-26-19)7-20(21(23)13-29-30)22-6-5-16(3)9-27-22/h5-11,13,15H,12,14H2,1-4H3,(H,28,31)
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InChIKey
RVUWCXPMFPPOPU-UHFFFAOYSA-N
Physicochemical Property
logP
4.09114
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
85.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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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PubChem ID
CID: 49847417
SID: 104175661
ChEMBL ID
CHEMBL3718168
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: PT05900, P2X purinoceptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 50.12 nM
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