General Information of the Compound
Compound ID
CP0381597
Compound Name
1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
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Structure
Formula
C25H22F3N3O2
Molecular Weight
453.464
Canonical SMILES
FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCC3)c3ccccc23)cc1
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InChI
InChI=1S/C25H22F3N3O2/c26-25(27,28)33-18-12-10-17(11-13-18)29-23(32)30-20-7-2-4-9-22(20)31-16-24(14-5-15-24)19-6-1-3-8-21(19)31/h1-4,6-13H,5,14-16H2,(H2,29,30,32)
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InChIKey
KVIUSCYDZGOMCR-UHFFFAOYSA-N
Physicochemical Property
logP
6.8026
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
53.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 11604868
SID: 16707626
ChEMBL ID
CHEMBL3103635
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 = 7.6 nM
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