General Information of the Compound
Compound ID
CP0461218
Compound Name
N-(3,4-dimethyl-1,2-oxazol-5-yl)-3,4-dimethoxybenzenesulfonamide
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Structure
Formula
C13H16N2O5S
Molecular Weight
312.347
Canonical SMILES
COc1ccc(cc1OC)S(=O)(=O)Nc1onc(C)c1C
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InChI
InChI=1S/C13H16N2O5S/c1-8-9(2)14-20-13(8)15-21(16,17)10-5-6-11(18-3)12(7-10)19-4/h5-7,15H,1-4H3
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InChIKey
UVXOCAAZEIJJRL-UHFFFAOYSA-N
Physicochemical Property
logP
2.10944
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
90.66
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 44316983
ChEMBL ID
CHEMBL310944
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: PT01372, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000005 TE 671 Homo sapiens (Human)  1
1
IC50 = 1900 nM
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