General Information of the Compound
Compound ID
CP0481459
Compound Name
1-[2-[1'-(2,2-dimethylpropyl)spiro[2,3-dihydroquinoline-4,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
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Structure
Formula
C32H37F3N4O2
Molecular Weight
566.668
Canonical SMILES
CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc21
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InChI
InChI=1S/C32H37F3N4O2/c1-30(2,3)22-38-19-16-31(17-20-38)18-21-39(27-10-6-4-8-25(27)31)28-11-7-5-9-26(28)37-29(40)36-23-12-14-24(15-13-23)41-32(33,34)35/h4-15H,16-22H2,1-3H3,(H2,36,37,40)
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InChIKey
INFBWUAALLMHAI-UHFFFAOYSA-N
Physicochemical Property
logP
8.1507
Rotatable Bonds
5
Heavy Atom Count
41
Polar Areas
56.84
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
41

"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: 72736733
ChEMBL ID
CHEMBL3105199
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 = 4.6 nM
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