General Information of the Compound
Compound ID
CP0434163
Compound Name
1-tert-butyl-3-[2-(4-methoxyphenoxy)-5-nitrophenyl]sulfonylurea
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Structure
Formula
C18H21N3O7S
Molecular Weight
423.447
Canonical SMILES
COc1ccc(Oc2ccc(cc2S(=O)(=O)NC(=O)NC(C)(C)C)[N+]([O-])=O)cc1
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InChI
InChI=1S/C18H21N3O7S/c1-18(2,3)19-17(22)20-29(25,26)16-11-12(21(23)24)5-10-15(16)28-14-8-6-13(27-4)7-9-14/h5-11H,1-4H3,(H2,19,20,22)
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InChIKey
ULUSJBQJBPISES-UHFFFAOYSA-N
Physicochemical Property
logP
3.1821
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
136.87
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 16757174
SID: 26746105
ChEMBL ID
CHEMBL244817
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: PT01819, Thromboxane A2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 152 nM
   TI
   LI
   LO
   TS
2
IC50 = 1940 nM
   TI
   LI
   LO
   TS