Brodimoprim-4,6-Dicarboxylate
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Identification
- Generic Name
- Brodimoprim-4,6-Dicarboxylate
- DrugBank Accession Number
- DB02809
- Background
Brodimoprim-4,6-dicarboxylate is a solid. This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. This medication is known to target the protein dihydrofolate reductase.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 496.332
Monoisotopic: 495.087922167 - Chemical Formula
- C20H24BrN4O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydrofolate reductase Not Available Lactobacillus casei - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Anisoles
- Direct Parent
- Anisoles
- Alternative Parents
- Phenoxy compounds / Methoxybenzenes / Medium-chain fatty acids / Alkyl aryl ethers / Aminopyrimidines and derivatives / Branched fatty acids / Bromobenzenes / Halogenated fatty acids / Heterocyclic fatty acids / Aryl bromides show 15 more
- Substituents
- Alkyl aryl ether / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Anisole / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle show 33 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organobromine compound, aminopyrimidine (CHEBI:47236)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SZAVCZNFKJSWRN-LBPRGKRZSA-M
- InChI
- InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1
- IUPAC Name
- 2,4-diamino-5-[(4-bromo-3-{[(4S)-4,6-dicarboxylatohexyl]oxy}-5-methoxyphenyl)methyl]pyrimidin-1-ium
- SMILES
- COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OCCC[C@@H](CCC([O-])=O)C([O-])=O)=C1Br
References
Clinical Trials
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
Property Value Source Water Solubility 0.00803 mg/mL ALOGPS logP 0.94 ALOGPS logP 1.03 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.02 Chemaxon pKa (Strongest Basic) 8.16 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 177.79 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 140.09 m3·mol-1 Chemaxon Polarizability 45.62 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6298 Blood Brain Barrier + 0.7277 Caco-2 permeable - 0.5596 P-glycoprotein substrate Substrate 0.5253 P-glycoprotein inhibitor I Non-inhibitor 0.9207 P-glycoprotein inhibitor II Non-inhibitor 0.9114 Renal organic cation transporter Non-inhibitor 0.7495 CYP450 2C9 substrate Non-substrate 0.8765 CYP450 2D6 substrate Non-substrate 0.842 CYP450 3A4 substrate Non-substrate 0.5954 CYP450 1A2 substrate Non-inhibitor 0.5894 CYP450 2C9 inhibitor Non-inhibitor 0.7227 CYP450 2D6 inhibitor Non-inhibitor 0.8249 CYP450 2C19 inhibitor Non-inhibitor 0.5694 CYP450 3A4 inhibitor Non-inhibitor 0.8676 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7291 Ames test Non AMES toxic 0.6723 Carcinogenicity Non-carcinogens 0.9568 Biodegradation Not ready biodegradable 0.9143 Rat acute toxicity 2.3534 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8204 hERG inhibition (predictor II) Non-inhibitor 0.8022
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 190.9997 predictedDeepCCS 1.0 (2019) [M+H]+ 193.39526 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.205 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydrofolate reductase
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Nadp binding
- Specific Function
- Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
- Gene Name
- folA
- Uniprot ID
- P00381
- Uniprot Name
- Dihydrofolate reductase
- Molecular Weight
- 18438.73 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52