General Information of the Compound
Compound ID
CP0633649
Compound Name
1-(2-Methoxyethyl)-4-(5-methylpyridin-2-yl)-1H-indazole-6-carboxylic acid (5-methylpyrazin-2-ylmethyl)amide
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Structure
Formula
C23H24N6O2
Molecular Weight
416.485
Canonical SMILES
COCCn1ncc2c(-c3ccc(C)cn3)cc(C(=O)NCc3cnc(C)cn3)cc21
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InChI
InChI=1S/C23H24N6O2/c1-15-4-5-21(26-10-15)19-8-17(9-22-20(19)14-28-29(22)6-7-31-3)23(30)27-13-18-12-24-16(2)11-25-18/h4-5,8-12,14H,6-7,13H2,1-3H3,(H,27,30)
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InChIKey
UOCBAYMOOQWGMJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.08154
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
94.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 49847422
SID: 104175666
ChEMBL ID
CHEMBL3716515
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 = 3090.3 nM
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