N-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
Basic information
- CAS
109844-92-0- Standard SMILES
O=C(Nc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])o1- InChIKey
JDBZJNUHQINERI-UHFFFAOYSA-N- Molecular formula
- C11H7ClN2O4
- Average molar mass
- 266.64 g/mol
- Monoisotopic mass
- 266.0094344
Overview
LCS3 is a reversible and uncompetitive glutathione disulfide reductase (GSR) and thioredoxin reductase 1 (TXNRD1) inhibitor (IC50=3.3 uM and 3.8 uM, respectively). LCS3 shows anti-tumor activity, and induces apoptosis. LCS3 can be used in lung adenocarcinoma (LUAD) research.
Names & identifiers
- Preferred name
- N-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
- IUPAC
- N-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
- English name
- N-(4-chlorophenyl)-5-nitrofuran-2-carboxamide
- Molecular formula
- C11H7ClN2O4
- Molecular weight
- 266.64
Names & synonyms
LCS3109844-92-0N-(4-chlorophenyl)-5-nitrofuran-2-carboxamideN-(4-chlorophenyl)-5-nitro-2-furancarboxamideNSC761634Cambridge id 5181524LCS3?Oprea1_138342Oprea1_207704orb1689577CHEMBL2313319SCHEMBL13219511
Show more names
2-Furancarboxamide, N-(4-chlorophenyl)-5-nitro-5-nitro-furan-2-carboxylic acid-(4-chloro-anilide)
CHEBI:232545EBC-12711STK092430AKOS000506039NSC-761634N-(4-chlorophenyl)-5-nitro-2-furamideDA-70242TS-09235
Database identifiers
- CAS
109844-92-0- PubChem CID
- 844044
- ChEMBL
CHEMBL2313319- ChEBI
CHEBI:232545
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 181 °C · 181 °C
- Boiling point
- 328.2 · 328.2±37.0 °C(Predicted)
- Density
- 1.524 · 1.524±0.06 g/cm3(Predicted)
- solubility
- 1 mg/ml; · DMF: slightly; DMSO: 1 mg/ml; Ethanol: insol; PBS (pH 7.2): insol
- form
- A crystalline solid
- pka
- 11 · 11.00±0.70(Predicted)
- color
- Light yellow to yellow
Chemistry & industry
Applications
UsesLCS3 is a reversible and uncompetitive glutathione disulfide reductase (GSR) and thioredoxin reductase 1 (TXNRD1) inhibitor (IC50=3.3 μM and 3.8 μM, respectively). LCS3 shows anti-tumor activity, and induces apoptosis. LCS3 can be used in lung adenocarcinoma (LUAD) research[1].
Related reactions
0 records
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Compound notes
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