4-amino-N-[4-(benzyloxy)phenyl]butanamide

Identification

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Name
4-amino-N-[4-(benzyloxy)phenyl]butanamide
Accession Number
DB07104
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: 284.3529
Monoisotopic: 284.152477894
Chemical Formula
C17H20N2O2
InChI Key
QTWBKNVNGVYTNZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
IUPAC Name
4-amino-N-[4-(benzyloxy)phenyl]butanamide
SMILES
NCCCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULeukotriene A-4 hydrolaseNot 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
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

References

General References
Not Available
External Links
PubChem Compound
22692237
PubChem Substance
99443575
ChemSpider
20512870
BindingDB
24263
ChEMBL
CHEMBL478718
PDBe Ligand
4BS
PDB Entries
3chr

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 Solubility0.0152 mg/mLALOGPS
logP2.34ALOGPS
logP2.38ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)14.76ChemAxon
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.35 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity84.81 m3·mol-1ChemAxon
Polarizability32.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9782
Blood Brain Barrier+0.9916
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5423
P-glycoprotein inhibitor INon-inhibitor0.7161
P-glycoprotein inhibitor IINon-inhibitor0.7485
Renal organic cation transporterNon-inhibitor0.6084
CYP450 2C9 substrateNon-substrate0.8399
CYP450 2D6 substrateNon-substrate0.5987
CYP450 3A4 substrateNon-substrate0.5315
CYP450 1A2 substrateInhibitor0.5654
CYP450 2C9 inhibitorNon-inhibitor0.525
CYP450 2D6 inhibitorNon-inhibitor0.6805
CYP450 2C19 inhibitorInhibitor0.6147
CYP450 3A4 inhibitorNon-inhibitor0.683
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7679
Ames testAMES toxic0.5965
CarcinogenicityNon-carcinogens0.8342
BiodegradationNot ready biodegradable0.6968
Rat acute toxicity2.2049 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9459
hERG inhibition (predictor II)Inhibitor0.53
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Gamma amino acids and derivatives
Alternative Parents
Anilides / Phenoxy compounds / Phenol ethers / N-arylamides / Alkyl aryl ethers / Fatty amides / Secondary carboxylic acid amides / Organopnictogen compounds / Organic oxides / Monoalkylamines
show 2 more
Substituents
Gamma amino acid or derivatives / Anilide / Phenol ether / N-arylamide / Phenoxy compound / Alkyl aryl ether / Monocyclic benzene moiety / Fatty acyl / Benzenoid / Fatty amide
show 15 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Leukotriene A-4 hydrolase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
Gene Name
LTA4H
Uniprot ID
P09960
Uniprot Name
Leukotriene A-4 hydrolase
Molecular Weight
69284.64 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 February 06, 2020 12:26