General Information of the Compound
Compound ID
CP0549619
Compound Name
1-[2-[1'-(2-hydroxyethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
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Structure
Formula
C28H29F3N4O3
Molecular Weight
526.559
Canonical SMILES
OCCN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
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InChI
InChI=1S/C28H29F3N4O3/c29-28(30,31)38-21-11-9-20(10-12-21)32-26(37)33-23-6-2-4-8-25(23)35-19-27(22-5-1-3-7-24(22)35)13-15-34(16-14-27)17-18-36/h1-12,36H,13-19H2,(H2,32,33,37)
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InChIKey
NNDITEWNUACASZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.7068
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
77.07
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 11656611
SID: 16760109
ChEMBL ID
CHEMBL3104628
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