NAV

(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid

Identification

Generic Name
(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid
DrugBank Accession Number
DB03244
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 212.2489
Monoisotopic: 212.127325776
Chemical Formula
C9H16N4O2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

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
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
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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Aralkylamines / Triazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
1,2,3-triazole / Alpha-amino acid or derivatives / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IAMZCZOWEDXWHW-QMMMGPOBSA-N
InChI
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid
SMILES
[H][C@@](CC(C)C)(N1C=C(CN)N=N1)C(O)=O

References

General References
Not Available
PubChem Compound
49867722
PubChem Substance
46505093
ChemSpider
25057274
ZINC
ZINC000012503325
PDBe Ligand
TA4
PDB Entries
1u9f / 1u9g / 1u9h

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 Solubility5.75 mg/mLALOGPS
logP-1.9ALOGPS
logP-1.7Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.49Chemaxon
pKa (Strongest Basic)8.03Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area94.03 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity65.52 m3·mol-1Chemaxon
Polarizability21.96 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7504
Caco-2 permeable-0.5767
P-glycoprotein substrateNon-substrate0.5757
P-glycoprotein inhibitor INon-inhibitor0.9718
P-glycoprotein inhibitor IINon-inhibitor0.9738
Renal organic cation transporterNon-inhibitor0.8624
CYP450 2C9 substrateNon-substrate0.8186
CYP450 2D6 substrateNon-substrate0.8231
CYP450 3A4 substrateNon-substrate0.6902
CYP450 1A2 substrateNon-inhibitor0.8752
CYP450 2C9 inhibitorNon-inhibitor0.9437
CYP450 2D6 inhibitorNon-inhibitor0.9542
CYP450 2C19 inhibitorNon-inhibitor0.9273
CYP450 3A4 inhibitorNon-inhibitor0.9828
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9945
Ames testAMES toxic0.6531
CarcinogenicityNon-carcinogens0.7655
BiodegradationNot ready biodegradable0.6662
Rat acute toxicity2.2782 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9623
hERG inhibition (predictor II)Non-inhibitor0.9172
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-MSsplash10-00kf-9200000000-418dc0bc6456b5ea7b7f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-5390000000-39fc2f4e23af8e39a6b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1790000000-f0c87591625586a4d9ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9310000000-bc043e6b251d46bd8b64
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ot-6910000000-714ba4fc2b0d7042a474
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l2-9300000000-dc2e1182ba0e4e888ec8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-9700000000-96a54c05b475d2f7c643
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]-152.82109
predicted
DeepCCS 1.0 (2019)
[M+H]+155.19087
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.27223
predicted
DeepCCS 1.0 (2019)

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