1-(2,6-Dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
Completing data — refresh the page later to see the latest
Basic information
- CAS
672286-03-2- Standard SMILES
O=C(Nc1csc([N+](=O)[O-])c1)Nc1c(Cl)cccc1Cl- InChIKey
AATXXTHMITUAOJ-UHFFFAOYSA-N- Molecular formula
- C11H7Cl2N3O3S
- Average molar mass
- 332.2 g/mol
- Monoisotopic mass
- 330.9585177
Names & identifiers
- Preferred name
- 1-(2,6-Dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
- IUPAC
- 1-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)urea
- English name
- DFP00173 (DFP-00173)
- Molecular formula
- C11H7Cl2N3O3S
- Molecular weight
- 332.16
Names & synonyms
DFP00173672286-03-21-(2,6-dichlorophenyl)-3-(5-nitrothiophen-3-yl)ureaN-(2,6-dichlorophenyl)-N'-(5-nitro-3-thienyl)ureaMLS000851390DTXSID701329723HMS2783C13AKOS040732960CCG-242921MS-24996SMR000457833HY-126073
Show more names
DFP00173 (DFP-00173)DFP00173, 10 mM in DMSOUrea, N-(2,6-dichlorophenyl)-N'-(5-nitro-3-thienyl)-AQP,Inhibitor,human,isoforms,erythrocytes,selective,homologous,DFP 00173,glycerol,DFP-00173,DFP00173,inhibit,permeability
CS-0090372C11H7Cl2N3O3Sorb1309768CHEMBL1442132SCHEMBL31663424XBB28603DFP00173?EX-A10928
Database identifiers
- CAS
672286-03-2- PubChem CID
- 2806296
- DTXSID
DTXSID701329723- ChEMBL
CHEMBL1442132
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 372
Experimental & physicochemical properties
Solubility1.9 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 372.1 · 372.1±42.0 °C(Predicted)
- Density
- 1.702 · 1.702±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 125 mg/mL · DMSO: 125 mg/mL (376.32 mM)
- form
- Solid
- pka
- 12.3 · 12.30±0.70(Predicted)
- color
- Light yellow to yellow
Chemistry & industry
Applications
UsesDFP00173 is a potent and selective aquaporin-3 (AQP3) inhibitor. DFP00173 inhibits mouse and human AQP3 with an IC50 of ～0.1-0.4 μM. DFP00173 is selective for AQP3 over the homologous AQP isoforms AQP7 and AQP9[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…