General Information of the Compound
Compound ID
CP0634178
Compound Name
3-(Isobutyryl-methyl-amino)-5-(5-methyl-pyridin-2-yl)-N-(1-pyrazin-2-yl-ethyl)-benzamide
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Structure
Formula
C24H27N5O2
Molecular Weight
417.513
Canonical SMILES
Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(N(C)C(=O)C(C)C)c2)nc1
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InChI
InChI=1S/C24H27N5O2/c1-15(2)24(31)29(5)20-11-18(21-7-6-16(3)13-27-21)10-19(12-20)23(30)28-17(4)22-14-25-8-9-26-22/h6-15,17H,1-5H3,(H,28,30)
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InChIKey
QCRCCLQMANACRB-UHFFFAOYSA-N
Physicochemical Property
logP
3.95682
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
88.08
Hydrogen Bond Donor Count
1
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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PubChem ID
CID: 49848838
SID: 104177122
ChEMBL ID
CHEMBL3715993
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 = 7.762 nM
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