General Information of the Compound
Compound ID
CP0673477
Compound Name
1-(4-Methoxyphenyl)-2-((5-methyl-1,3,4-thiadiazol-2-yl)-sulfonyl)ethanone
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Structure
Formula
C12H12N2O4S2
Molecular Weight
312.372
Canonical SMILES
COc1ccc(C(=O)CS(=O)(=O)c2nnc(C)s2)cc1
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InChI
InChI=1S/C12H12N2O4S2/c1-8-13-14-12(19-8)20(16,17)7-11(15)9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3
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InChIKey
SEZCZVSOERRUJM-UHFFFAOYSA-N
Physicochemical Property
logP
1.51172
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
86.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
20

"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: 90666525
ChEMBL ID
CHEMBL3219708
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 401 nM
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