General Information of the Compound
Compound ID
CP0221837
Compound Name
1-[2-[2-[1-(2,2-dimethylpropyl)piperidin-4-yl]phenoxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
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Structure
Formula
C29H33F3N4O3
Molecular Weight
542.602
Canonical SMILES
CC(C)(C)CN1CCC(CC1)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
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InChI
InChI=1S/C29H33F3N4O3/c1-28(2,3)19-36-17-14-20(15-18-36)23-7-4-5-9-25(23)38-26-24(8-6-16-33-26)35-27(37)34-21-10-12-22(13-11-21)39-29(30,31)32/h4-13,16,20H,14-15,17-19H2,1-3H3,(H2,34,35,37)
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InChIKey
KNECEHLDOUTFJU-UHFFFAOYSA-N
Physicochemical Property
logP
7.642
Rotatable Bonds
7
Heavy Atom Count
39
Polar Areas
75.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 68533570
ChEMBL ID
CHEMBL3092631
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 = 16 nM
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   LI
   LO
   TS