Fexaramine
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Identification
- Generic Name
- Fexaramine
- DrugBank Accession Number
- DB02545
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 496.6398
Monoisotopic: 496.272593028 - Chemical Formula
- C32H36N2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBile acid receptor 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Cinnamic acid esters / Anilides / Styrenes / Dialkylarylamines / Aniline and substituted anilines / Fatty acid esters / Tertiary carboxylic acid amides / Methyl esters / Enoate esters / Amino acids and derivatives show 5 more
- Substituents
- Alpha,beta-unsaturated carboxylic ester / Amine / Amino acid or derivatives / Anilide / Aniline or substituted anilines / Aromatic homomonocyclic compound / Biphenyl / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 20 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- biphenyls (CHEBI:80003)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- WTG9GFA65U
- CAS number
- 574013-66-4
- InChI Key
- VLQTUNDJHLEFEQ-KGENOOAVSA-N
- InChI
- InChI=1S/C32H36N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-22,28H,4-6,9-10,23H2,1-3H3/b21-14+
- IUPAC Name
- methyl (2E)-3-[3-(N-{[4'-(dimethylamino)-[1,1'-biphenyl]-4-yl]methyl}cyclohexaneamido)phenyl]prop-2-enoate
- SMILES
- COC(=O)\C=C\C1=CC(=CC=C1)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C)C(=O)C1CCCCC1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C15649
- PubChem Compound
- 5326713
- PubChem Substance
- 46505254
- ChemSpider
- 4484057
- BindingDB
- 50167161
- ChEBI
- 80003
- ChEMBL
- CHEMBL192966
- ZINC
- ZINC000013831232
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- FEX
- Wikipedia
- Fexaramine
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 0.000233 mg/mL ALOGPS logP 6.54 ALOGPS logP 7.21 Chemaxon logS -6.3 ALOGPS pKa (Strongest Basic) 4.82 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 49.85 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 151.19 m3·mol-1 Chemaxon Polarizability 57.43 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9857 Blood Brain Barrier + 0.9718 Caco-2 permeable + 0.5401 P-glycoprotein substrate Non-substrate 0.5704 P-glycoprotein inhibitor I Inhibitor 0.6514 P-glycoprotein inhibitor II Inhibitor 0.938 Renal organic cation transporter Non-inhibitor 0.8005 CYP450 2C9 substrate Non-substrate 0.7454 CYP450 2D6 substrate Non-substrate 0.8058 CYP450 3A4 substrate Substrate 0.6605 CYP450 1A2 substrate Non-inhibitor 0.7439 CYP450 2C9 inhibitor Non-inhibitor 0.7616 CYP450 2D6 inhibitor Non-inhibitor 0.9283 CYP450 2C19 inhibitor Non-inhibitor 0.6199 CYP450 3A4 inhibitor Non-inhibitor 0.685 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5102 Ames test Non AMES toxic 0.611 Carcinogenicity Non-carcinogens 0.5557 Biodegradation Not ready biodegradable 0.9889 Rat acute toxicity 2.4517 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9691 hERG inhibition (predictor II) Non-inhibitor 0.6482
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-0000900000-1e4aabd1b9a7aeb33d00 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-0024900000-257775798498f9addd24 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-02ta-0020900000-0e43564f1d7f14647308 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-7719700000-13118f46f697574910c7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-0091300000-70cd28a040f770c4ab17 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-0190100000-c8d0dc3039a0fbba4e85 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]- 218.93741 predictedDeepCCS 1.0 (2019) [M+H]+ 221.333 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.2455 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBile acid receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Ligand-activated transcription factor. Receptor for bile acids such as chenodeoxycholic acid, lithocholic acid and deoxycholic acid. Represses the transcription of the cholesterol 7-alpha-hydroxyla...
- Gene Name
- NR1H4
- Uniprot ID
- Q96RI1
- Uniprot Name
- Bile acid receptor
- Molecular Weight
- 55913.915 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43