N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID

Identification

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Name
N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID
Accession Number
DB07952
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 232.2353
Monoisotopic: 232.08479226
Chemical Formula
C12H12N2O3
InChI Key
YDXXLJMIHMIOIF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)
IUPAC Name
2-[2-(1H-indol-3-yl)acetamido]acetic acid
SMILES
OC(=O)CNC(=O)CC1=CNC2=C1C=CC=C2

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTryptophan synthase alpha chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
UTryptophan synthase beta chainNot AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446640
PubChem Substance
99444423
ChemSpider
393944
ChEBI
90332
HET
IAG
PDB Entries
1k7e / 1k8z

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.364 mg/mLALOGPS
logP1.15ALOGPS
logP0.6ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area82.19 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.26 m3·mol-1ChemAxon
Polarizability23.06 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9797
Blood Brain Barrier+0.9497
Caco-2 permeable-0.7552
P-glycoprotein substrateSubstrate0.5159
P-glycoprotein inhibitor INon-inhibitor0.9842
P-glycoprotein inhibitor IINon-inhibitor0.98
Renal organic cation transporterNon-inhibitor0.9009
CYP450 2C9 substrateNon-substrate0.8307
CYP450 2D6 substrateNon-substrate0.7794
CYP450 3A4 substrateNon-substrate0.6819
CYP450 1A2 substrateNon-inhibitor0.8243
CYP450 2C9 inhibitorNon-inhibitor0.9229
CYP450 2D6 inhibitorNon-inhibitor0.963
CYP450 2C19 inhibitorNon-inhibitor0.9043
CYP450 3A4 inhibitorNon-inhibitor0.9786
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9486
Ames testNon AMES toxic0.9378
CarcinogenicityNon-carcinogens0.9337
BiodegradationNot ready biodegradable0.691
Rat acute toxicity1.7848 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9902
hERG inhibition (predictor II)Non-inhibitor0.8858
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids
Alternative Parents
3-alkylindoles / Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
N-acyl-alpha-amino acid / 3-alkylindole / Indole / Indole or derivatives / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Carboxamide group / Secondary carboxylic acid amide
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Tryptophan synthase activity
Specific Function
The alpha subunit is responsible for the aldol cleavage of indoleglycerol phosphate to indole and glyceraldehyde 3-phosphate.
Gene Name
trpA
Uniprot ID
P00929
Uniprot Name
Tryptophan synthase alpha chain
Molecular Weight
28670.485 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]
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Tryptophan synthase activity
Specific Function
The beta subunit is responsible for the synthesis of L-tryptophan from indole and L-serine.
Gene Name
trpB
Uniprot ID
P0A2K1
Uniprot Name
Tryptophan synthase beta chain
Molecular Weight
42867.63 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 15:27 / Updated on June 04, 2019 06:49