General Information of the Compound
Compound ID
CP0919286
Compound Name
4-Chloro-N-(3-((4-hydroxy-3-isopropyl-2-oxocyclopent-3-en-1-yl)methyl)phenethyl)benzenesulfonamide
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Formula
C23H26ClNO4S
Molecular Weight
447.984
Canonical SMILES
CC(C)C1=C(O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
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InChI
InChI=1S/C23H26ClNO4S/c1-15(2)22-21(26)14-18(23(22)27)13-17-5-3-4-16(12-17)10-11-25-30(28,29)20-8-6-19(24)7-9-20/h3-9,12,15,18,25-26H,10-11,13-14H2,1-2H3
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InChIKey
SNHFNRDEZDFFMQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.4606
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
83.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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
SID: 131484392
ChEMBL ID
CHEMBL1829810
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)  1
1
IC50 = 18 nM
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   LI
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Protein ID: PT01819, Thromboxane A2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 198 nM
   TI
   LI
   LO
   TS