NAV

7-Aza-L-tryptophan

Identification

Generic Name
7-Aza-L-tryptophan
DrugBank Accession Number
DB04206
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 205.2132
Monoisotopic: 205.085126611
Chemical Formula
C10H11N3O2
Synonyms
  • L-7-azatryptophan

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ULysozymeNot AvailableEnterobacteria phage lambda
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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Pyrrolopyridines / Aralkylamines / Substituted pyrroles / Pyridines and derivatives / Quaternary ammonium salts / Heteroaromatic compounds / Amino acids / Carboxylic acid salts / Azacyclic compounds / Monocarboxylic acids and derivatives
show 7 more
Substituents
Amine / Amino acid / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid salt / Heteroaromatic compound / Hydrocarbon derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
72B59WRT3H
CAS number
49758-35-2
InChI Key
SNLOIIPRZGMRAB-QMMMGPOBSA-N
InChI
InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}propanoic acid
SMILES
N[C@@H](CC1=CNC2=NC=CC=C12)C(O)=O

References

General References
Not Available
PubChem Compound
7000165
PubChem Substance
46508068
ChemSpider
5367676
ZINC
ZINC000006093700
PDBe Ligand
TRN
PDB Entries
1am7 / 4z0e

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 Solubility5.2 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.9Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.25Chemaxon
pKa (Strongest Basic)9.38Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity54 m3·mol-1Chemaxon
Polarizability20.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9755
Blood Brain Barrier+0.9381
Caco-2 permeable-0.6705
P-glycoprotein substrateNon-substrate0.5561
P-glycoprotein inhibitor INon-inhibitor0.9947
P-glycoprotein inhibitor IINon-inhibitor0.9881
Renal organic cation transporterNon-inhibitor0.8839
CYP450 2C9 substrateNon-substrate0.8604
CYP450 2D6 substrateNon-substrate0.8069
CYP450 3A4 substrateNon-substrate0.7944
CYP450 1A2 substrateNon-inhibitor0.9631
CYP450 2C9 inhibitorNon-inhibitor0.948
CYP450 2D6 inhibitorNon-inhibitor0.9042
CYP450 2C19 inhibitorNon-inhibitor0.9599
CYP450 3A4 inhibitorNon-inhibitor0.9438
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9836
Ames testNon AMES toxic0.8813
CarcinogenicityNon-carcinogens0.9577
BiodegradationNot ready biodegradable0.7452
Rat acute toxicity1.8344 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9806
hERG inhibition (predictor II)Non-inhibitor0.9498
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

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Details1. Lysozyme
Kind
Protein
Organism
Enterobacteria phage lambda
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Endolysin with transglycosylase activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis ...
Gene Name
R
Uniprot ID
P03706
Uniprot Name
Endolysin
Molecular Weight
17825.045 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

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