NAV

Bropirimine

Identification

Generic Name
Bropirimine
DrugBank Accession Number
DB04168
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 266.094
Monoisotopic: 264.98507454
Chemical Formula
C10H8BrN3O
Synonyms
  • Bropirimina
  • Bropirimine
  • Bropiriminum
External IDs
  • U-54,461
  • U-54461
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydroneopterin aldolaseNot AvailableStaphylococcus aureus
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

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Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Pyrimidones / Halopyrimidines / Aminopyrimidines and derivatives / Hydropyrimidines / Benzene and substituted derivatives / Aryl bromides / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines
show 5 more
Substituents
4-phenylpyrimidine / 5-phenylpyrimidine / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Halopyrimidine
show 15 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrimidines (CHEBI:31307)
Affected organisms
Not Available

Chemical Identifiers

UNII
J57CTF25XJ
CAS number
56741-95-8
InChI Key
CIUUIPMOFZIWIZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
IUPAC Name
2-amino-5-bromo-6-phenyl-1,4-dihydropyrimidin-4-one
SMILES
NC1=NC(=O)C(Br)=C(N1)C1=CC=CC=C1

References

General References
Not Available
KEGG Drug
D01666
KEGG Compound
C13127
PubChem Compound
65457
PubChem Substance
46505808
ChemSpider
58914
BindingDB
50449125
ChEBI
31307
ChEMBL
CHEMBL37387
ZINC
ZINC000016051409
PDBe Ligand
977
Wikipedia
Bropirimine
PDB Entries
1rsi

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.178 mg/mLALOGPS
logP1.98ALOGPS
logP1Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.13Chemaxon
pKa (Strongest Basic)2.83Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.48 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity61.24 m3·mol-1Chemaxon
Polarizability22.09 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9708
Blood Brain Barrier+0.8514
Caco-2 permeable-0.5275
P-glycoprotein substrateNon-substrate0.8111
P-glycoprotein inhibitor INon-inhibitor0.8917
P-glycoprotein inhibitor IINon-inhibitor0.9392
Renal organic cation transporterNon-inhibitor0.8764
CYP450 2C9 substrateNon-substrate0.8398
CYP450 2D6 substrateNon-substrate0.8854
CYP450 3A4 substrateNon-substrate0.6608
CYP450 1A2 substrateInhibitor0.8202
CYP450 2C9 inhibitorNon-inhibitor0.6352
CYP450 2D6 inhibitorNon-inhibitor0.8915
CYP450 2C19 inhibitorNon-inhibitor0.7358
CYP450 3A4 inhibitorNon-inhibitor0.7597
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6968
Ames testNon AMES toxic0.7969
CarcinogenicityNon-carcinogens0.8974
BiodegradationNot ready biodegradable1.0
Rat acute toxicity1.9512 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9794
hERG inhibition (predictor II)Non-inhibitor0.7509
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-f0105e8ccab1dc792f3c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-c769304342fa7733f977
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-1390000000-548051475e0e25b5cd1c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-bf55b90846356ab5c016
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9410000000-42faa8b12a6fdbee76a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0910000000-1b0c303adf613299706c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.61833
predicted
DeepCCS 1.0 (2019)
[M+H]+149.0139
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.95818
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydroneopterin aldolase
Kind
Protein
Organism
Staphylococcus aureus
Pharmacological action
Unknown
General Function
Isomerase activity
Specific Function
Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
Gene Name
folB
Uniprot ID
P56740
Uniprot Name
Dihydroneopterin aldolase
Molecular Weight
13750.58 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51