Firategrast
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Firategrast
- DrugBank Accession Number
- DB12732
- Background
Firategrast has been used in trials studying the treatment of Multiple Sclerosis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 499.511
Monoisotopic: 499.180643919 - Chemical Formula
- C27H27F2NO6
- Synonyms
- Firategrast
- External IDs
- SB-683699
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Phenylalanine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids / Hippuric acids / Biphenyls and derivatives / Phenylpropanoic acids / 2-halobenzoic acids and derivatives / Amphetamines and derivatives / Dimethoxybenzenes / Benzylethers / Phenoxy compounds / Anisoles show 14 more
- Substituents
- 2-halobenzoic acid or derivatives / 3-phenylpropanoic-acid / Alkyl aryl ether / Amphetamine or derivatives / Anisole / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzamide / Benzenoid show 34 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- OJY3SK9H5F
- CAS number
- 402567-16-2
- InChI Key
- YLFZHHDVRSYTKT-NRFANRHFSA-N
- InChI
- InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1
- IUPAC Name
- (2S)-2-[(2,6-difluorophenyl)formamido]-3-[4'-(ethoxymethyl)-2',6'-dimethoxy-[1,1'-biphenyl]-4-yl]propanoic acid
- SMILES
- CCOCC1=CC(OC)=C(C(OC)=C1)C1=CC=C(C[C@H](NC(=O)C2=C(F)C=CC=C2F)C(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9935681
- PubChem Substance
- 347828926
- ChemSpider
- 8111309
- ChEMBL
- CHEMBL2104967
- ZINC
- ZINC000030691369
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Multiple Sclerosis 2 2 Completed Treatment Relapsing Remitting Multiple Sclerosis (RRMS) 1 1 Completed Treatment Multiple Sclerosis 1 1 Completed Treatment Relapsing Remitting Multiple Sclerosis (RRMS) 2
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000824 mg/mL ALOGPS logP 4.11 ALOGPS logP 4.6 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 3.42 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 94.09 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 130.04 m3·mol-1 Chemaxon Polarizability 51.21 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 23:54 / Updated at February 21, 2021 18:53