General Information of the Compound
Compound ID
CP0514602
Compound Name
1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
    Show/Hide
Structure
Formula
C24H22F3N3O2
Molecular Weight
441.453
Canonical SMILES
CC1(C)CN(c2ccccc12)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
    Show/Hide
InChI
InChI=1S/C24H22F3N3O2/c1-23(2)15-30(20-9-5-3-7-18(20)23)21-10-6-4-8-19(21)29-22(31)28-16-11-13-17(14-12-16)32-24(25,26)27/h3-14H,15H2,1-2H3,(H2,28,29,31)
    Show/Hide
InChIKey
GYKCLACFAZJLOM-UHFFFAOYSA-N
Physicochemical Property
logP
6.6585
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
53.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 11711880
SID: 16816757
ChEMBL ID
CHEMBL3103625
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: PT01877, P2Y purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 8.7 nM
   TI
   LI
   LO
   TS