Details of the Drug

General Information of Drug (ID: DMKGM42)

Drug Name
BREQUINAR
Synonyms
Brequinar; 96187-53-0; 6-Fluoro-2-(2'-fluoro-[1,1'-biphenyl]-4-yl)-3-methylquinoline-4-carboxylic acid; brequinarum [Latin]; Brequinar [INN]; Biphenquinate; 6-fluoro-2-(2'-fluorobiphenyl-4-yl)-3-methylquinoline-4-carboxylic acid; Brequinarum [INN-Latin]; UNII-5XL19F49H6; C23H15F2NO2; NSC-368390; NSC 368390; 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid; PHEZJEYUWHETKO-UHFFFAOYSA-N; Dup 785; 5XL19F49H6; 6-FLUORO-2-(2'-FLUORO-1,1'-BIPHENYL-4-YL)-3-METHYLQUINOLINE-4-CARBOXYLIC ACID; brequinarum
Indication
Disease Entry ICD 11 Status REF
Coronavirus Disease 2019 (COVID-19) 1D6Y Phase 2 [1]
Acute myeloid leukaemia 2A60 Phase 1/2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 375.4
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H15F2NO2
IUPAC Name
6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylic acid
Canonical 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
Cross-matching ID
PubChem CID
57030
CAS Number
96187-53-0
DrugBank ID
DB03523
TTD ID
D0N3XT
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dihydroorotate dehydrogenase (DHODH) TTLVP78 PYRD_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04575038) CRISIS2: A Phase 2 Study of the Safety and Antiviral Activity of Brequinar in Non-hospitalized Pts With COVID-19 (CRISIS2). U.S. National Institutes of Health.
2 ClinicalTrials.gov (NCT03760666) A Study of Brequinar in Subjects With Relapsed/Refractory Acute Myeloid Leukemia. U.S. National Institutes of Health.
3 DOI: 10.1203/00006450-198807000-00137