HOMOPHENYLALANINYLMETHANE

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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCathepsin FNot 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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
46937105
PubChem Substance
99444384
ChemSpider
25058108
ZINC
ZINC000044460088
PDBe Ligand
HPQ

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.392 mg/mLALOGPS
logP1.16ALOGPS
logP1.85Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)17.95Chemaxon
pKa (Strongest Basic)7.98Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.09 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.27 m3·mol-1Chemaxon
Polarizability20.31 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9698
Caco-2 permeable+0.7786
P-glycoprotein substrateNon-substrate0.6116
P-glycoprotein inhibitor INon-inhibitor0.8869
P-glycoprotein inhibitor IINon-inhibitor0.9489
Renal organic cation transporterNon-inhibitor0.7078
CYP450 2C9 substrateNon-substrate0.7954
CYP450 2D6 substrateSubstrate0.531
CYP450 3A4 substrateNon-substrate0.7122
CYP450 1A2 substrateInhibitor0.5651
CYP450 2C9 inhibitorNon-inhibitor0.9499
CYP450 2D6 inhibitorNon-inhibitor0.591
CYP450 2C19 inhibitorNon-inhibitor0.7181
CYP450 3A4 inhibitorNon-inhibitor0.9082
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.771
Ames testNon AMES toxic0.8913
CarcinogenicityNon-carcinogens0.8785
BiodegradationReady biodegradable0.5255
Rat acute toxicity2.3237 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8921
hERG inhibition (predictor II)Non-inhibitor0.8639
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-MSsplash10-001l-8900000000-197e7f8008d52b0cfb8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-3900000000-5343cbc7d3d9b00f5e36
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9700000000-22928afd0e628c73dc9b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zmi-9600000000-b6c534ac867b3f052ceb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-5900000000-2933bc2fcdd68a00a7c5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-687d47b6d74863cf5feb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-841cd98435cb51b470e8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.94043
predicted
DeepCCS 1.0 (2019)
[M+H]+140.336
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.27779
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Cysteine-type endopeptidase activity
Specific Function
Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
Gene Name
CTSF
Uniprot ID
Q9UBX1
Uniprot Name
Cathepsin F
Molecular Weight
53365.455 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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52