General Information of the Compound
Compound ID
CP0205635
Compound Name
1-[2-(2-tert-butylphenyl)sulfanylpyridin-3-yl]-3-(4-methylphenyl)urea
    Show/Hide
Structure
Formula
C23H25N3OS
Molecular Weight
391.54
Canonical SMILES
Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
    Show/Hide
InChI
InChI=1S/C23H25N3OS/c1-16-11-13-17(14-12-16)25-22(27)26-19-9-7-15-24-21(19)28-20-10-6-5-8-18(20)23(2,3)4/h5-15H,1-4H3,(H2,25,26,27)
    Show/Hide
InChIKey
VZYJPMFMCIMJOD-UHFFFAOYSA-N
Physicochemical Property
logP
6.48272
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
54.02
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 68530100
SID: 163618261
ChEMBL ID
CHEMBL2333767
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 = 20 nM
   TI
   LI
   LO
   TS
Protein ID: PT02449, P2Y purinoceptor 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 70000 nM
   TI
   LI
   LO
   TS