General Information of the Compound
Compound ID
CP0512682
Compound Name
4-chloro-N-[2-[3-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]ethyl]benzenesulfonamide
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Structure
Formula
C19H17ClN2O5S
Molecular Weight
420.874
Canonical SMILES
Oc1c(NCc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)c(=O)c1=O
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InChI
InChI=1S/C19H17ClN2O5S/c20-14-4-6-15(7-5-14)28(26,27)22-9-8-12-2-1-3-13(10-12)11-21-16-17(23)19(25)18(16)24/h1-7,10,21-23H,8-9,11H2
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InChIKey
CVPOHUCKSJLQHL-UHFFFAOYSA-N
Physicochemical Property
logP
1.7747
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
112.57
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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).

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PubChem ID
CID: 54758054
SID: 131484681
ChEMBL ID
CHEMBL1829802
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 = 91 nM
   TI
   LI
   LO
   TS
2
Kd = 17 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 = 377 nM
   TI
   LI
   LO
   TS
2
Kd = 359 nM
   TI
   LI
   LO
   TS