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
ChEBI ID
CHEMBL38434
CAS Number
96187-53-0
UNII
5XL19F49H6
DrugBank ID
DB03523
TTD ID
D0N3XT
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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