BREQUINAR

Search structure
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 5XL19F49H6

Structure
InChI Key PHEZJEYUWHETKO-UHFFFAOYSA-N
Smile Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H15F2NO2
Molecular Weight 375.37
AlogP 5.85
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.19
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 28.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Dihydroorotate dehydrogenase inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 0.48-39.81 - 12 68
Enzyme Transferase
- - - - 14.4
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -9.14--2.53

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Leukemia, Myeloid, Acute 1 D015470 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 96187-53-0
ChEMBL CHEMBL38434
DrugBank DB03523
EPA CompTox DTXSID00242165
FDA SRS 5XL19F49H6
Guide to Pharmacology 7406
PDB BRF
PubChem 57030
SureChEMBL SCHEMBL49400
ZINC ZINC000001587011
CONTENTS