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 PubMed PubMed PubMed PubMed PubMed PubMed
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
- 41-41 - 19-19 -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 29200 - - -
Enzyme Hydrolase
- - 48200 - -
Enzyme Oxidoreductase
- 48 - - 73
Enzyme
- 41-41 48200 19-19 12
Other cytosolic protein
- 9100 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 20
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 22-6800 - - -27-103
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 15900-17500 - - -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 4000-4000 - 190 -
Unclassified protein
- 18000-49000 - - 62-102

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Familial Primary Pulmonary Hypertension 2 D065627 ClinicalTrials
Hyperuricemia 2 D033461 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 HMDB0041834
PDB R75
PubChem 2333
SureChEMBL SCHEMBL48993
ZINC ZINC000000608205
CONTENTS