General Information of the Compound
Compound ID
CP0350291
Compound Name
2,3-dihydro-1H-inden-5-yl N-[(4-chlorophenyl)sulfonylamino]-N-phenylcarbamate
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Structure
Formula
C22H19ClN2O4S
Molecular Weight
442.924
Canonical SMILES
Clc1ccc(cc1)S(=O)(=O)NN(C(=O)Oc1ccc2CCCc2c1)c1ccccc1
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InChI
InChI=1S/C22H19ClN2O4S/c23-18-10-13-21(14-11-18)30(27,28)24-25(19-7-2-1-3-8-19)22(26)29-20-12-9-16-5-4-6-17(16)15-20/h1-3,7-15,24H,4-6H2
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InChIKey
BLYXIKWGNOINFG-UHFFFAOYSA-N
Physicochemical Property
logP
4.7276
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
75.71
Hydrogen Bond Donor Count
1
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
CID: 134139182
ChEMBL ID
CHEMBL3921251
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: PT05838, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 790 nM
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