Phenylalanylmethylchloride

Identification

Name
Phenylalanylmethylchloride
Accession Number
DB08374
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 197.661
Monoisotopic: 197.060741718
Chemical Formula
C10H12ClNO
Synonyms
  • (3S)-3-Amino-1-chloro-4-phenyl-2-butanone
  • L-Phenylalanine chloromethyl ketone

Pharmacology

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChymotrypsinogen BNot 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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Aralkylamines / Alpha-chloroketones / Alpha-amino ketones / Organopnictogen compounds / Organochlorides / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Alkyl chlorides
Substituents
Alkyl chloride / Alkyl halide / Alpha-aminoketone / Alpha-chloroketone / Alpha-haloketone / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Carbonyl group
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
52735-71-4
InChI Key
CNNSBPMDYXZFTQ-VIFPVBQESA-N
InChI
InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
IUPAC Name
(3S)-3-amino-1-chloro-4-phenylbutan-2-one
SMILES
[H][C@](N)(CC1=CC=CC=C1)C(=O)CCl

References

General References
Not Available
PubChem Compound
4369560
PubChem Substance
99444845
ChemSpider
3572088
ZINC
ZINC000002504633
PDBe Ligand
PCS
PDB Entries
1xqx / 4zar

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 Solubility0.606 mg/mLALOGPS
logP1.26ALOGPS
logP1.94ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.48ChemAxon
pKa (Strongest Basic)7.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.42 m3·mol-1ChemAxon
Polarizability20.5 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+0.9684
Caco-2 permeable+0.7641
P-glycoprotein substrateNon-substrate0.7513
P-glycoprotein inhibitor INon-inhibitor0.9361
P-glycoprotein inhibitor IINon-inhibitor0.9793
Renal organic cation transporterNon-inhibitor0.7528
CYP450 2C9 substrateNon-substrate0.8432
CYP450 2D6 substrateNon-substrate0.7054
CYP450 3A4 substrateNon-substrate0.6977
CYP450 1A2 substrateInhibitor0.8929
CYP450 2C9 inhibitorNon-inhibitor0.9077
CYP450 2D6 inhibitorInhibitor0.5145
CYP450 2C19 inhibitorInhibitor0.5646
CYP450 3A4 inhibitorNon-inhibitor0.5176
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7133
Ames testNon AMES toxic0.5219
CarcinogenicityNon-carcinogens0.6812
BiodegradationNot ready biodegradable0.7031
Rat acute toxicity3.0457 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9086
hERG inhibition (predictor II)Non-inhibitor0.8866
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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Not Available
Gene Name
CTRB1
Uniprot ID
P17538
Uniprot Name
Chymotrypsinogen B
Molecular Weight
27869.74 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 21:31 / Updated on June 12, 2020 16:52