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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Contraindications & Blackbox Warnings
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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
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With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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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
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
PubChem Compound
9935681
PubChem Substance
347828926
ChemSpider
8111309
ChEMBL
CHEMBL2104967
ZINC
ZINC000030691369

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentMultiple Sclerosis2
2CompletedTreatmentRelapsing Remitting Multiple Sclerosis (RRMS)1
1CompletedTreatmentMultiple Sclerosis1
1CompletedTreatmentRelapsing 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
PropertyValueSource
Water Solubility0.000824 mg/mLALOGPS
logP4.11ALOGPS
logP4.6Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.42Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area94.09 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity130.04 m3·mol-1Chemaxon
Polarizability51.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at October 20, 2016 23:54 / Updated at February 21, 2021 18:53