Brequinar (DUP785) - Moligand™, ≥98%(HPLC) , Dihydroorotate dehydrogenase inhibitor, CAS No.96187-53-0, Dihydroorotate dehydrogenase inhibitor

CAS: 96187-53-0 Cat. No.: B405327 Molecular Weight: 375.37 EC Number: 887-847-7

1 Citations COA

Skip to the end of the images gallery

Brequinar (DUP785) - Moligand™, ≥98%(HPLC) CAS No(96187-53-0) by Aladdin Scientific

Skip to the beginning of the images gallery

AVAILABLE TO ORDER

GRADE & PURITY Moligand™ ? ≥98%(HPLC)

Synonyms

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Citations of This Product References Solution Calculators Reviews

🧪

Why this grade

Moligand™, ≥98%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Product Describtion:

Brequinar (DUP785, NSC 368390) is an inhibitor of dihydroorotate dehydrogenase (DHODH) with an IC50 of ∼20 nM in vitro.

Specifications

Synonyms

Specifications & Purity

Moligand™, ≥98%(HPLC)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Dihydroorotate dehydrogenase inhibitor

Purity

≥98%(HPLC)

Product Properties

ALogP	5.6

Names and Identifiers

Pubchem Sid	504753694
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504753694
Canonical Smiles	CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)O
IUPAC Name	6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
InChIKey	PHEZJEYUWHETKO-UHFFFAOYSA-N
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)
Isomeric SMILES	CC1=C(C2=C(C=CC(=C2)F)N=C1C3=CC=C(C=C3)C4=CC=CC=C4F)C(=O)O
Molecular Weight	375.37
Reaxy-Rn	8354757
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8354757&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Phenylquinolines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Phenylquinolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylquinolines
Alternative Parents	Quinoline carboxylic acids Phenylpyridines Biphenyls and derivatives Haloquinolines Pyridinecarboxylic acids Fluorobenzenes Methylpyridines Aryl fluorides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylquinoline - Quinoline-4-carboxylic acid - Biphenyl - 2-phenylpyridine - Haloquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Methylpyridine - Pyridine - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

DHFR Tclin Dihydrofolate reductase (1 Activities)

Discover Target: DHFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DHODH Tclin Dihydroorotate dehydrogenase (quinone), mitochondrial (22 Activities)

Discover Target: DHODH

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

Lot Number	Certificate Type	Date	Item
G2531207	Certificate of Analysis	May 15, 2025	B405327
G2531208	Certificate of Analysis	May 15, 2025	B405327
G2214188	Certificate of Analysis	Apr 07, 2025	B405327
G2214189	Certificate of Analysis	Apr 07, 2025	B405327
H2408224	Certificate of Analysis	Jul 31, 2024	B405327
H2408272	Certificate of Analysis	Jul 31, 2024	B405327

Solubility	Insoluble in water and ethanol;37 mg/mL(98.57 mM) in DMSO
Sensitivity	Heat Sensitive
Melt Point(°C)	317 °C
Molecular Weight	375.400 g/mol
XLogP3	5.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	375.107 Da
Monoisotopic Mass	375.107 Da
Topological Polar Surface Area	50.200 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	551.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Brequinar (DUP785) - Moligand™, ≥98%(HPLC) , Dihydroorotate dehydrogenase inhibitor, CAS No.96187-53-0, Dihydroorotate dehydrogenase inhibitor

Why this grade

Storage & shipping

Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews

Need help choosing the grade?

View related series

Related Products