General Information of the Compound
Compound ID
CP0519696
Compound Name
CHEMBL3335482
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Formula
C26H24ClNO4S
Molecular Weight
482.001
Canonical SMILES
OC1=C(C(=O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1)c1ccccc1
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InChI
InChI=1S/C26H24ClNO4S/c27-22-9-11-23(12-10-22)33(31,32)28-14-13-18-5-4-6-19(15-18)16-21-17-24(29)25(26(21)30)20-7-2-1-3-8-20/h1-12,15,21,28-29H,13-14,16-17H2
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InChIKey
JHOUUOCFBJPMGV-UHFFFAOYSA-N
Physicochemical Property
logP
4.9618
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
83.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 163447812
ChEMBL ID
CHEMBL3335482
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
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 = 59 nM
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