General Information of the Compound
Compound ID
CP0894535
Compound Name
4-Chloro-N-(3-((2-hydroxy-4-oxocyclopent-2-en-1-yl)methyl)-phenethyl)benzenesulfonamide
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Structure
Formula
C20H20ClNO4S
Molecular Weight
405.903
Canonical SMILES
O=C1C=C(O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
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InChI
InChI=1S/C20H20ClNO4S/c21-17-4-6-19(7-5-17)27(25,26)22-9-8-14-2-1-3-15(10-14)11-16-12-18(23)13-20(16)24/h1-7,10,13,16,22,24H,8-9,11-12H2
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InChIKey
ZIIQKOSWWBOXNW-UHFFFAOYSA-N
Physicochemical Property
logP
3.4344
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
83.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 54669847
SID: 131466214
ChEMBL ID
CHEMBL1829805
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: PT04623, Thromboxane A2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 52 nM
   TI
   LI
   LO
   TS
2
Kd = 11 nM
   TI
   LI
   LO
   TS
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 = 250 nM
   TI
   LI
   LO
   TS
2
Kd = 203 nM
   TI
   LI
   LO
   TS