General Information of the Compound
Compound ID
CP0506123
Compound Name
1-(3-(5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)-3-(2-fluoro-4-(trifluoromethyl)phenyl)urea
    Show/Hide
Structure
Formula
C29H22F4N4O3
Molecular Weight
550.512
Canonical SMILES
COc1ccc(cc1OC)-c1cnc2[nH]cc(-c3cccc(NC(=O)Nc4ccc(cc4F)C(F)(F)F)c3)c2c1
    Show/Hide
InChI
InChI=1S/C29H22F4N4O3/c1-39-25-9-6-16(12-26(25)40-2)18-11-21-22(15-35-27(21)34-14-18)17-4-3-5-20(10-17)36-28(38)37-24-8-7-19(13-23(24)30)29(31,32)33/h3-15H,1-2H3,(H,34,35)(H2,36,37,38)
    Show/Hide
InChIKey
DBGGEZRNKYSCMN-UHFFFAOYSA-N
Physicochemical Property
logP
7.716
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
88.27
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 45272924
ChEMBL ID
CHEMBL558867
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: PT01104, Insulin-like growth factor 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2198 nM
   TI
   LI
   LO
   TS