Brequinar Analog
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Identification
- Generic Name
- Brequinar Analog
- DrugBank Accession Number
- DB03480
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 357.377
Monoisotopic: 357.116506966 - Chemical Formula
- C23H16FNO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroorotate dehydrogenase (quinone), mitochondrial Not Available Humans - 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
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- 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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Phenylquinolines
- Direct Parent
- Phenylquinolines
- Alternative Parents
- Quinoline carboxylic acids / Phenylpyridines / Biphenyls and derivatives / Haloquinolines / Pyridinecarboxylic acids / Methylpyridines / Aryl fluorides / Heteroaromatic compounds / Azacyclic compounds / Carboxylic acids show 7 more
- Substituents
- 2-phenylpyridine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Biphenyl / Carboxylic acid / Carboxylic acid derivative / Haloquinoline show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WYKKHJQZENLZID-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)
- IUPAC Name
- 2-{[1,1'-biphenyl]-4-yl}-6-fluoro-3-methylquinoline-4-carboxylic acid
- SMILES
- CC1=C(N=C2C=CC(F)=CC2=C1C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1d3g
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 0.000464 mg/mL ALOGPS logP 4.89 ALOGPS logP 6.12 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 3.38 Chemaxon pKa (Strongest Basic) 0.77 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.19 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.39 m3·mol-1 Chemaxon Polarizability 38.36 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9745 Caco-2 permeable + 0.7523 P-glycoprotein substrate Non-substrate 0.7193 P-glycoprotein inhibitor I Non-inhibitor 0.8927 P-glycoprotein inhibitor II Non-inhibitor 0.9706 Renal organic cation transporter Non-inhibitor 0.9035 CYP450 2C9 substrate Non-substrate 0.7659 CYP450 2D6 substrate Non-substrate 0.8467 CYP450 3A4 substrate Non-substrate 0.6366 CYP450 1A2 substrate Non-inhibitor 0.6456 CYP450 2C9 inhibitor Inhibitor 0.5743 CYP450 2D6 inhibitor Non-inhibitor 0.9679 CYP450 2C19 inhibitor Non-inhibitor 0.8437 CYP450 3A4 inhibitor Non-inhibitor 0.9302 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9268 Ames test Non AMES toxic 0.8381 Carcinogenicity Non-carcinogens 0.8718 Biodegradation Not ready biodegradable 0.9922 Rat acute toxicity 2.6182 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9898 hERG inhibition (predictor II) Non-inhibitor 0.8891
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-0219000000-33b3847c65347e52df49 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0009000000-13713e502d44adf85b36 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-b3d9ae88ed154e457839 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-08fr-0009000000-13713e502d44adf85b36 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-afffc6dd2f2f558e063e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0059000000-52fc80eb8d3558a89701 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0029000000-85af1d13c40258fba2ea 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]- 183.29907 predictedDeepCCS 1.0 (2019) [M+H]+ 185.65706 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.15617 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
- Gene Name
- DHODH
- Uniprot ID
- Q02127
- Uniprot Name
- Dihydroorotate dehydrogenase (quinone), mitochondrial
- Molecular Weight
- 42866.93 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52