General Information of the Compound
Compound ID
CP0424329
Compound Name
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-phenylurea
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Structure
Formula
C18H18N4O4S
Molecular Weight
386.433
Canonical SMILES
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1C
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InChI
InChI=1S/C18H18N4O4S/c1-12-13(2)21-26-17(12)22-27(24,25)16-10-8-15(9-11-16)20-18(23)19-14-6-4-3-5-7-14/h3-11,22H,1-2H3,(H2,19,20,23)
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InChIKey
YMMPFTKIGMPYAH-UHFFFAOYSA-N
Physicochemical Property
logP
3.73624
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
113.33
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 4550514
SID: 14979896
ChEMBL ID
CHEMBL26842
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: PT01785, Endothelin-1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000139 A-10 Rattus norvegicus (Rat)  1
1
IC50 = 38000 nM
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