General Information of the Compound
Compound ID
CP0469210
Compound Name
1-(2-spiro[2H-indole-3,4'-piperidine]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
    Show/Hide
Structure
Formula
C26H25F3N4O2
Molecular Weight
482.506
Canonical SMILES
FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCNCC3)c3ccccc23)cc1
    Show/Hide
InChI
InChI=1S/C26H25F3N4O2/c27-26(28,29)35-19-11-9-18(10-12-19)31-24(34)32-21-6-2-4-8-23(21)33-17-25(13-15-30-16-14-25)20-5-1-3-7-22(20)33/h1-12,30H,13-17H2,(H2,31,32,34)
    Show/Hide
InChIKey
VICBISWWTBVDOF-UHFFFAOYSA-N
Physicochemical Property
logP
6.0021
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
65.63
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 11562092
SID: 16664297
ChEMBL ID
CHEMBL3104626
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 = 4500 nM
   TI
   LI
   LO
   TS