NAV

4-[(Isopropylamino)Methyl]Phenylalanine

Identification

Generic Name
4-[(Isopropylamino)Methyl]Phenylalanine
DrugBank Accession Number
DB04292
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 236.3101
Monoisotopic: 236.152477894
Chemical Formula
C13H20N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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 phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Phenylalanine and derivatives
Alternative Parents
Phenylpropanoic acids / L-alpha-amino acids / Amphetamines and derivatives / Phenylmethylamines / Benzylamines / Aralkylamines / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / Carboxylic acids
show 5 more
Substituents
3-phenylpropanoic-acid / Alpha-amino acid / Amine / Amino acid / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Benzylamine / Carbonyl group
show 17 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
RXWNCPQKMXQDHN-LBPRGKRZSA-N
InChI
InChI=1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t12-/m0/s1
IUPAC Name
(2S)-2-amino-3-(4-{[(propan-2-yl)amino]methyl}phenyl)propanoic acid
SMILES
CC(C)NCC1=CC=C(C[C@H](N)C(O)=O)C=C1

References

General References
Not Available
PubChem Compound
46936944
PubChem Substance
46506065
ChemSpider
25057680
ZINC
ZINC000012504274
PDBe Ligand
IAM
PDB Entries
1xxz / 1xy4 / 1xy5 / 1xy6 / 1xy8 / 1xy9

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 Solubility0.192 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.4Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.27Chemaxon
pKa (Strongest Basic)9.8Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area75.35 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity67.53 m3·mol-1Chemaxon
Polarizability27.02 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9881
Blood Brain Barrier-0.6532
Caco-2 permeable-0.543
P-glycoprotein substrateSubstrate0.5756
P-glycoprotein inhibitor INon-inhibitor0.9849
P-glycoprotein inhibitor IINon-inhibitor0.9954
Renal organic cation transporterNon-inhibitor0.8793
CYP450 2C9 substrateNon-substrate0.8275
CYP450 2D6 substrateNon-substrate0.6636
CYP450 3A4 substrateNon-substrate0.7848
CYP450 1A2 substrateNon-inhibitor0.8218
CYP450 2C9 inhibitorNon-inhibitor0.9622
CYP450 2D6 inhibitorNon-inhibitor0.9265
CYP450 2C19 inhibitorNon-inhibitor0.9612
CYP450 3A4 inhibitorNon-inhibitor0.8884
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9936
Ames testNon AMES toxic0.8889
CarcinogenicityNon-carcinogens0.8112
BiodegradationNot ready biodegradable0.5988
Rat acute toxicity2.0409 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9921
hERG inhibition (predictor II)Non-inhibitor0.9569
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-MSsplash10-0006-5910000000-8c3e8e059c93f91f1ee3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0890000000-75ba953ae6bd861e0163
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-dab03c6f6d9a2c8e22bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ai-0900000000-37b4236b2253b44bc361
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9230000000-90853ae6d3938c976681
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-0900000000-e1d1eb370b685a5dd076
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bc-5900000000-38e0c876db657f01126b
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]-159.81425
predicted
DeepCCS 1.0 (2019)
[M+H]+162.17226
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.2654
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52