Identification
- Generic Name
- 4-amino-N-[4-(benzyloxy)phenyl]butanamide
- DrugBank Accession Number
- DB07104
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-amino-N-[4-(benzyloxy)phenyl]butanamide (DB07104)
- Weight
- Average: 284.3529
Monoisotopic: 284.152477894 - Chemical Formula
- C17H20N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULeukotriene A-4 hydrolase 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.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 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
- Alkyl aryl ether / Amine / Anilide / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Ether / Fatty acyl / Fatty amide show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 3chr
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 0.0152 mg/mL ALOGPS logP 2.34 ALOGPS logP 2.38 ChemAxon logS -4.3 ALOGPS pKa (Strongest Acidic) 14.76 ChemAxon pKa (Strongest Basic) 9.99 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 64.35 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 84.81 m3·mol-1 ChemAxon Polarizability 32.48 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9782 Blood Brain Barrier + 0.9916 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.5423 P-glycoprotein inhibitor I Non-inhibitor 0.7161 P-glycoprotein inhibitor II Non-inhibitor 0.7485 Renal organic cation transporter Non-inhibitor 0.6084 CYP450 2C9 substrate Non-substrate 0.8399 CYP450 2D6 substrate Non-substrate 0.5987 CYP450 3A4 substrate Non-substrate 0.5315 CYP450 1A2 substrate Inhibitor 0.5654 CYP450 2C9 inhibitor Non-inhibitor 0.525 CYP450 2D6 inhibitor Non-inhibitor 0.6805 CYP450 2C19 inhibitor Inhibitor 0.6147 CYP450 3A4 inhibitor Non-inhibitor 0.683 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7679 Ames test AMES toxic 0.5965 Carcinogenicity Non-carcinogens 0.8342 Biodegradation Not ready biodegradable 0.6968 Rat acute toxicity 2.2049 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9459 hERG inhibition (predictor II) Inhibitor 0.53
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
Targets
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- 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
- 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. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52