HOMOPHENYLALANINYLMETHANE
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Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- HOMOPHENYLALANINYLMETHANE
- DrugBank Accession Number
- DB07913
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 177.2429
Monoisotopic: 177.115364107 - Chemical Formula
- C11H15NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin F 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. 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Aralkylamines
- Alternative Parents
- Benzene and substituted derivatives / Alpha-amino ketones / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Alpha-aminoketone / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Hydrocarbon derivative / Ketone / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZDTWNRLBYDWRII-NSHDSACASA-N
- InChI
- InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
- IUPAC Name
- (3S)-3-amino-5-phenylpentan-2-one
- SMILES
- [H][C@](N)(CCC1=CC=CC=C1)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937105
- PubChem Substance
- 99444384
- ChemSpider
- 25058108
- ZINC
- ZINC000044460088
- PDBe Ligand
- HPQ
Clinical Trials
- Clinical Trials
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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 0.392 mg/mL ALOGPS logP 1.16 ALOGPS logP 1.85 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 17.95 Chemaxon pKa (Strongest Basic) 7.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 53.27 m3·mol-1 Chemaxon Polarizability 20.31 Å3 Chemaxon Number of Rings 1 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 + 1.0 Blood Brain Barrier + 0.9698 Caco-2 permeable + 0.7786 P-glycoprotein substrate Non-substrate 0.6116 P-glycoprotein inhibitor I Non-inhibitor 0.8869 P-glycoprotein inhibitor II Non-inhibitor 0.9489 Renal organic cation transporter Non-inhibitor 0.7078 CYP450 2C9 substrate Non-substrate 0.7954 CYP450 2D6 substrate Substrate 0.531 CYP450 3A4 substrate Non-substrate 0.7122 CYP450 1A2 substrate Inhibitor 0.5651 CYP450 2C9 inhibitor Non-inhibitor 0.9499 CYP450 2D6 inhibitor Non-inhibitor 0.591 CYP450 2C19 inhibitor Non-inhibitor 0.7181 CYP450 3A4 inhibitor Non-inhibitor 0.9082 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.771 Ames test Non AMES toxic 0.8913 Carcinogenicity Non-carcinogens 0.8785 Biodegradation Ready biodegradable 0.5255 Rat acute toxicity 2.3237 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8921 hERG inhibition (predictor II) Non-inhibitor 0.8639
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001l-8900000000-197e7f8008d52b0cfb8f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-3900000000-5343cbc7d3d9b00f5e36 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9700000000-22928afd0e628c73dc9b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zmi-9600000000-b6c534ac867b3f052ceb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-066u-5900000000-2933bc2fcdd68a00a7c5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-687d47b6d74863cf5feb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9200000000-841cd98435cb51b470e8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 137.94043 predictedDeepCCS 1.0 (2019) [M+H]+ 140.336 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.27779 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin F
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis
- Specific Function
- cysteine-type endopeptidase activity
- Gene Name
- CTSF
- Uniprot ID
- Q9UBX1
- Uniprot Name
- Cathepsin F
- Molecular Weight
- 53365.455 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 21:26 / Updated at June 12, 2020 16:52