General Information of the Compound
Compound ID
CP0322259
Compound Name
1-benzyl-1-(biphenyl-3-ylmethyl)-3-isopropylurea
    Show/Hide
Structure
Formula
C24H26N2O
Molecular Weight
358.485
Canonical SMILES
CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(c1)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C24H26N2O/c1-19(2)25-24(27)26(17-20-10-5-3-6-11-20)18-21-12-9-15-23(16-21)22-13-7-4-8-14-22/h3-16,19H,17-18H2,1-2H3,(H,25,27)
    Show/Hide
InChIKey
FQRNTSVPJPARKR-UHFFFAOYSA-N
Physicochemical Property
logP
5.4738
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
32.34
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
27

"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: 53322832
ChEMBL ID
CHEMBL1683191
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  2
1
IC50 = 1700 nM
   TI
   LI
   LO
   TS
2
IC50 = 11900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1700 nM