General Information of the Compound
Compound ID
CP0509755
Compound Name
1-(3-chlorophenyl)-3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
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Structure
Formula
C19H18ClN5O5S
Molecular Weight
463.903
Canonical SMILES
COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1
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InChI
InChI=1S/C19H18ClN5O5S/c1-29-17-11-16(23-19(24-17)30-2)25-31(27,28)15-8-6-13(7-9-15)21-18(26)22-14-5-3-4-12(20)10-14/h3-11H,1-2H3,(H2,21,22,26)(H,23,24,25)
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InChIKey
BKBZRXSPMLJDFI-UHFFFAOYSA-N
Physicochemical Property
logP
3.592
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
131.54
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 1226686
ChEMBL ID
CHEMBL2071529
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 6000 nM
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