General Information of the Compound
Compound ID
CP0637975
Compound Name
3-Methyl-oxetane-3-carboxylic acid methyl-[3-[(5-methyl-pyrazin-2-ylmethyl)-carbamoyl]-5-(5-methyl-pyridin-2-yl)-phenyl]-amide
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Structure
Formula
C25H27N5O3
Molecular Weight
445.523
Canonical SMILES
Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N(C)C(=O)C3(C)COC3)c2)nc1
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InChI
InChI=1S/C25H27N5O3/c1-16-5-6-22(28-10-16)18-7-19(23(31)29-13-20-12-26-17(2)11-27-20)9-21(8-18)30(4)24(32)25(3)14-33-15-25/h5-12H,13-15H2,1-4H3,(H,29,31)
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InChIKey
ZGNHUOZBXRQIDE-UHFFFAOYSA-N
Physicochemical Property
logP
3.08474
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
97.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 67511029
ChEMBL ID
CHEMBL3715373
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
IC50 = 81.28 nM
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