General Information of the Compound
Compound ID
CP0638182
Compound Name
4'-Methyl-5-(methyl-propionyl-amino)-biphenyl-3-carboxylic acid((R)-1-methyl-2-morpholin-4-yl-ethyl)-amide
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Structure
Formula
C25H33N3O3
Molecular Weight
423.557
Canonical SMILES
CCC(=O)N(C)c1cc(C(=O)N[C@H](C)CN2CCOCC2)cc(-c2ccc(C)cc2)c1
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InChI
InChI=1S/C25H33N3O3/c1-5-24(29)27(4)23-15-21(20-8-6-18(2)7-9-20)14-22(16-23)25(30)26-19(3)17-28-10-12-31-13-11-28/h6-9,14-16,19H,5,10-13,17H2,1-4H3,(H,26,30)/t19-/m1/s1
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InChIKey
KBMZBCSYWQBIHR-LJQANCHMSA-N
Physicochemical Property
logP
3.48532
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 49847699
SID: 104175947
ChEMBL ID
CHEMBL3717107
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 = 131.83 nM
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