(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid

Identification

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Name
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
Accession Number
DB07070
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 427.3894
Monoisotopic: 427.140670985
Chemical Formula
C21H21F4NO4
InChI Key
BDLLIPYDNFENMY-ZDUSSCGKSA-N
InChI
InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
IUPAC Name
(2S)-2-{[3-({[2-fluoro-4-(trifluoromethyl)phenyl]formamido}methyl)-4-methoxyphenyl]methyl}butanoic acid
SMILES
[H][C@](CC)(CC1=CC(CNC(=O)C2=C(F)C=C(C=C2)C(F)(F)F)=C(OC)C=C1)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeroxisome proliferator-activated receptor deltaNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11711595
PubChem Substance
99443541
ChemSpider
9886317
BindingDB
50176608
ChEMBL
CHEMBL202609
HET
401
PDB Entries
2znq

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00213 mg/mLALOGPS
logP3.93ALOGPS
logP4.7ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity102.38 m3·mol-1ChemAxon
Polarizability39.94 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9707
Blood Brain Barrier+0.8398
Caco-2 permeable-0.5352
P-glycoprotein substrateNon-substrate0.5106
P-glycoprotein inhibitor INon-inhibitor0.7862
P-glycoprotein inhibitor IINon-inhibitor0.6719
Renal organic cation transporterNon-inhibitor0.865
CYP450 2C9 substrateNon-substrate0.8533
CYP450 2D6 substrateNon-substrate0.7565
CYP450 3A4 substrateSubstrate0.5056
CYP450 1A2 substrateNon-inhibitor0.5356
CYP450 2C9 inhibitorNon-inhibitor0.6606
CYP450 2D6 inhibitorNon-inhibitor0.776
CYP450 2C19 inhibitorNon-inhibitor0.5338
CYP450 3A4 inhibitorNon-inhibitor0.659
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6381
Ames testNon AMES toxic0.677
CarcinogenicityNon-carcinogens0.8413
BiodegradationNot ready biodegradable0.9906
Rat acute toxicity2.5906 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9867
hERG inhibition (predictor II)Inhibitor0.5444
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
N-benzylbenzamides
Alternative Parents
Phenylpropanoic acids / 2-halobenzoic acids and derivatives / Trifluoromethylbenzenes / Anisoles / Benzoyl derivatives / Methoxybenzenes / Phenoxy compounds / Fluorobenzenes / Alkyl aryl ethers / Aryl fluorides
show 11 more
Substituents
N-benzylbenzamide / 3-phenylpropanoic-acid / Trifluoromethylbenzene / Halobenzoic acid or derivatives / 2-halobenzoic acid or derivatives / Phenoxy compound / Anisole / Benzoyl / Methoxybenzene / Phenol ether
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Ligand-activated transcription factor. Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-lin...
Gene Name
PPARD
Uniprot ID
Q03181
Uniprot Name
Peroxisome proliferator-activated receptor delta
Molecular Weight
49902.99 Da
References
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:18 / Updated on June 04, 2019 06:33