5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid
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Identification
- Generic Name
- 5-Carbamoyl-1,1':4',1''-terphenyl-3-carboxylic acid
- DrugBank Accession Number
- DB04583
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 317.338
Monoisotopic: 317.105193351 - Chemical Formula
- C20H15NO3
- 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
- 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 p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Terphenyls
- Direct Parent
- P-terphenyls
- Alternative Parents
- Biphenyls and derivatives / Benzoic acids / Benzamides / Benzoyl derivatives / Primary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aromatic homomonocyclic compound / Benzamide / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Biphenyl / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative show 9 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LAZPCGBRHLARSI-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)
- IUPAC Name
- 3-{[1,1'-biphenyl]-4-yl}-5-carbamoylbenzoic acid
- SMILES
- NC(=O)C1=CC(=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287459
- PubChem Substance
- 46505120
- ChemSpider
- 4449837
- BindingDB
- 16099
- ChEMBL
- CHEMBL203836
- ZINC
- ZINC000012504430
- PDBe Ligand
- 201
- PDB Entries
- 2b0m
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 0.000915 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.78 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 3.81 Chemaxon pKa (Strongest Basic) -0.51 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.66 m3·mol-1 Chemaxon Polarizability 34.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.989 Blood Brain Barrier + 0.9729 Caco-2 permeable + 0.5719 P-glycoprotein substrate Non-substrate 0.8344 P-glycoprotein inhibitor I Non-inhibitor 0.9783 P-glycoprotein inhibitor II Non-inhibitor 0.9744 Renal organic cation transporter Non-inhibitor 0.9399 CYP450 2C9 substrate Non-substrate 0.8249 CYP450 2D6 substrate Non-substrate 0.8719 CYP450 3A4 substrate Non-substrate 0.7517 CYP450 1A2 substrate Non-inhibitor 0.9347 CYP450 2C9 inhibitor Non-inhibitor 0.9506 CYP450 2D6 inhibitor Non-inhibitor 0.9614 CYP450 2C19 inhibitor Non-inhibitor 0.9678 CYP450 3A4 inhibitor Non-inhibitor 0.977 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9787 Ames test Non AMES toxic 0.9332 Carcinogenicity Non-carcinogens 0.6649 Biodegradation Not ready biodegradable 0.5818 Rat acute toxicity 1.7466 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9986 hERG inhibition (predictor II) Non-inhibitor 0.9514
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udj-1097000000-f4ad41fc7197f728f80a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9006000000-e841b88f808e8bd6c643 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-0097000000-7677ab6f7b24fd7d78d3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0039000000-8728af9e33948984b6f5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-3094000000-d0e4cc623fb2b4ad2333 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0091000000-6884ce97a488e39c251d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2090000000-0053a4f14acf63b8d848 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]- 173.64131 predictedDeepCCS 1.0 (2019) [M+H]+ 175.99931 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.79318 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
- 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 September 11, 2007 17:48 / Updated at June 12, 2020 16:52