General Information of the Compound
Compound ID
CP0416374
Compound Name
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
    Show/Hide
Structure
Formula
C19H17F3N4O4S
Molecular Weight
454.43
Canonical SMILES
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(cc3)C(F)(F)F)cc2)c1C
    Show/Hide
InChI
InChI=1S/C19H17F3N4O4S/c1-11-12(2)25-30-17(11)26-31(28,29)16-9-7-15(8-10-16)24-18(27)23-14-5-3-13(4-6-14)19(20,21)22/h3-10,26H,1-2H3,(H2,23,24,27)
    Show/Hide
InChIKey
HUGOAAMIZFWJGV-UHFFFAOYSA-N
Physicochemical Property
logP
4.75504
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
113.33
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 66554207
SID: 152160916
ChEMBL ID
CHEMBL2071537
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 45000 nM
   TI
   LI
   LO
   TS