General Information of the Compound
Compound ID
CP0221839
Compound Name
1-[2-[(3-tert-butyl-2-methyl-1,3-dihydroisoindol-4-yl)oxy]pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
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Structure
Formula
C26H27F3N4O3
Molecular Weight
500.521
Canonical SMILES
CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1C(C)(C)C
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InChI
InChI=1S/C26H27F3N4O3/c1-25(2,3)22-21-16(15-33(22)4)7-5-9-20(21)35-23-19(8-6-14-30-23)32-24(34)31-17-10-12-18(13-11-17)36-26(27,28)29/h5-14,22H,15H2,1-4H3,(H2,31,32,34)
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InChIKey
GHKPMDDCMGRGGC-UHFFFAOYSA-N
Physicochemical Property
logP
6.9491
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
75.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 73671602
ChEMBL ID
CHEMBL3092629
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 = 57 nM
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   LI
   LO
   TS