General Information of the Compound
Compound ID
CP0506005
Compound Name
1-(3,4-dichlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
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Structure
Formula
C19H12Cl2F3N3O2
Molecular Weight
442.224
Canonical SMILES
FC(F)(F)c1cccc(Oc2ncccc2NC(=O)Nc2ccc(Cl)c(Cl)c2)c1
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InChI
InChI=1S/C19H12Cl2F3N3O2/c20-14-7-6-12(10-15(14)21)26-18(28)27-16-5-2-8-25-17(16)29-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H2,26,27,28)
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InChIKey
BZJGTIZMKOQWMK-UHFFFAOYSA-N
Physicochemical Property
logP
6.8435
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
63.25
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 68531201
SID: 163618489
ChEMBL ID
CHEMBL2333361
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 = 84 nM
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   LI
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