General Information of the Compound
Compound ID
CP0414911
Compound Name
1-(2-spiro[2H-indole-3,1'-cyclopropane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
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Structure
Formula
C24H20F3N3O2
Molecular Weight
439.437
Canonical SMILES
FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CC3)c3ccccc23)cc1
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InChI
InChI=1S/C24H20F3N3O2/c25-24(26,27)32-17-11-9-16(10-12-17)28-22(31)29-19-6-2-4-8-21(19)30-15-23(13-14-23)18-5-1-3-7-20(18)30/h1-12H,13-15H2,(H2,28,29,31)
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InChIKey
DINOSKMIZHXYDP-UHFFFAOYSA-N
Physicochemical Property
logP
6.4125
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).

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PubChem ID
CID: 11517789
SID: 16619735
ChEMBL ID
CHEMBL3103634
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 = 26 nM
   TI
   LI
   LO
   TS