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Brequinar

CAT: 0013-GTR19168723-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168723-05Size:25 mg
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Description
Brequinar (NSC-368390) is a potent and selective dihydroorotate dehydrogenase (DHODH) inhibitor. It exhibits broad-spectrum antiviral activity and has been utilized in both in vitro and in vivo research to investigate immunomodulation and antiviral mechanisms across various disease models.
CAS Number
96187-53-0
Product Name Alternative
RNA Synthesis, RNASynthesis, SARS-CoV, SARS coronavirus, Virus Protease, VirusProtease, Bipenquinate, DHODH, DUP785, DUP-785, DUP 785, DNA/RNA Synthesis, DNA Synthesis, DNASynthesis, Dihydroorotate Dehydrogenase, dihydroorotate dehydrogenase, Brequinar, NSC 368390, inhibit, Inhibitor, NSC368390, NSC-368390
Field of Research
Cell Biology, Infectious Disease & Virology, Metabolism Research, Molecular Biology
Purity
99.10% (May vary between batches)
Solubility
DMSO:28 mg/mL (74.59 mM) ;10% DMSO+90% Corn Oil:2 mg/mL (5.33 mM)
Smiles
Cc1c (nc2ccc (F) cc2c1C (O) =O) -c1ccc (cc1) -c1ccccc1F
Molecular Formula
C23H15F2NO2
Molecular Weight
375.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Brequinar

Brequinar is a quinolinemonocarboxylic acid that is quinoline substituted by 2'-fluoro[1,1'-biphenyl]-4-yl, methyl, carboxy and fluoro groups at positions 2, 3, 4, and 6, respectively. It is an inhibitor of dihydroorotate dehydrogenase, an enzyme that is required for de novo pyrimidine biosynthesis. The compound exhibits antineoplastic and antiviral properties. It has a role as an anticoronaviral agent, an antiviral agent, an antimetabolite, an antineoplastic agent, an immunosuppressive agent, a pyrimidine synthesis inhibitor and an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor. It is a member of biphenyls, a monocarboxylic acid, a quinolinemonocarboxylic acid and a member of monofluorobenzenes. It is a conjugate acid of a brequinar(1-).

CAS Number96187-53-0
PubChem CID57030
IUPAC Name6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
Molecular FormulaC23H15F2NO2
Molecular Weight375.4
XLogP5.6
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity551
SMILES
CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)O
InChI
InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
InChIKey
PHEZJEYUWHETKO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brequinar
CAS: 96187-53-0
CID: 57030
Formula: C23H15F2NO2
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass375.10708505
Monoisotopic Mass375.10708505
Topological Polar Surface Area50.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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