General Information of the Compound
Compound ID
CP0487508
Compound Name
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-methoxyethylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
    Show/Hide
Structure
Formula
C29H38N4O5
Molecular Weight
522.646
Canonical SMILES
COCCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
    Show/Hide
InChI
InChI=1S/C29H38N4O5/c1-20(2)19-33-24(27-25(37-4)12-9-13-26(27)38-5)18-23(32-33)29(35)31-22(28(34)30-16-17-36-3)15-14-21-10-7-6-8-11-21/h6-13,18,20,22H,14-17,19H2,1-5H3,(H,30,34)(H,31,35)/t22-/m0/s1
    Show/Hide
InChIKey
LRDNILHXWHZULD-QFIPXVFZSA-N
Physicochemical Property
logP
3.7171
Rotatable Bonds
14
Heavy Atom Count
38
Polar Areas
103.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118569009
ChEMBL ID
CHEMBL4644715
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: PT05078, Apelin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 411 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS