BENZBROMARONE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: M04AB03
UNII: 4POG0RL69O

Structure
InChI Key WHQCHUCQKNIQEC-UHFFFAOYSA-N
Smile CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChI
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12Br2O3
Molecular Weight 424.09
AlogP 5.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 50.44
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 22.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Solute carrier family 22 member 12 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- 33100 - - 12
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 18200 - 3700 -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 16-41 - 19-19 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 29200 - - -
Enzyme Hydrolase
- 8300-37000 48200 - 11.9
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- 1946 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 1235 - - -
Enzyme Kinase
6550-17182 1235 - - -
Enzyme Oxidoreductase
- 48 - - 73.3
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 53800-53800 - - -
Enzyme Phosphodiesterase Phosphodiesterase 4 Phosphodiesterase 4D
- 2100 - - -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C2 family
- 4879.61-7972.49 - - -
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- 62780 - - -
Enzyme Transferase
- 14988 - - 12.55-15.7
Enzyme
6550-17182 8300-37000 48200 19-19 12.55-15.7
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -27.22--2.48
Ion channel Voltage-gated ion channel Potassium channels Calcium-activated potassium channel
111000 - - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 1804 - 1148 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 5222 - 2952 -
Other cytosolic protein
- 14988 - - -
Secreted protein
- 5700 15-200 2800 -
Surface antigen
- 12800 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group A Nuclear hormone receptor subfamily 1 group A member 2
- - 9000 - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
- 4811 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group H Nuclear hormone receptor subfamily 1 group H member 4
24500 - - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC02 family of hexose and sugar alcohol transporters
- - - - 25.98
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC16 family of monocarboxylate transporters
- 22000 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 19.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 22-27040 - - -26.77-102.58
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 15900-17500 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 4000-4000 - 190 -
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 200-340 - - -
Unclassified protein
- 18000-49000 - - 62-102

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Hyperuricemia 2 D033461 ClinicalTrials
Familial Primary Pulmonary Hypertension 2 D065627 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 3562-84-3
ChEBI 3023
ChEMBL CHEMBL388590
DrugBank DB12319
DrugCentral 318
EPA CompTox DTXSID4022652
FDA SRS 4POG0RL69O
Human Metabolome Database HMDB41834
PDB R75
PubChem 2333
SureChEMBL SCHEMBL48993
ZINC ZINC000000608205
CONTENTS