Aceglutamide

Identification

Name
Aceglutamide
Accession Number
DB04167  (EXPT02358)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • N-acetyl-L-glutamine
External IDs
NSC-186896
International/Other Brands
Glumal (Kyowa Hakko)
Categories
UNII
01J18G9G97
CAS number
2490-97-3
Weight
Average: 188.1812
Monoisotopic: 188.079706882
Chemical Formula
C7H12N2O4
InChI Key
KSMRODHGGIIXDV-YFKPBYRVSA-N
InChI
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
IUPAC Name
(2S)-4-carbamoyl-2-acetamidobutanoic acid
SMILES
CC(=O)N[C@@H](CCC(N)=O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UN-acylamino acid racemaseNot AvailableDeinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)
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
182230
PubChem Substance
46508739
ChemSpider
158492
ChEBI
21553
HET
NLQ
Wikipedia
Aceglutamide
PDB Entries
1xpy / 2ggh

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 Solubility21.9 mg/mLALOGPS
logP-2.2ALOGPS
logP-1.9ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.55 m3·mol-1ChemAxon
Polarizability17.82 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.782
Blood Brain Barrier+0.9383
Caco-2 permeable-0.9194
P-glycoprotein substrateNon-substrate0.643
P-glycoprotein inhibitor INon-inhibitor0.9643
P-glycoprotein inhibitor IINon-inhibitor0.9852
Renal organic cation transporterNon-inhibitor0.9639
CYP450 2C9 substrateNon-substrate0.8061
CYP450 2D6 substrateNon-substrate0.8564
CYP450 3A4 substrateNon-substrate0.6685
CYP450 1A2 substrateNon-inhibitor0.9212
CYP450 2C9 inhibitorNon-inhibitor0.9651
CYP450 2D6 inhibitorNon-inhibitor0.9651
CYP450 2C19 inhibitorNon-inhibitor0.9716
CYP450 3A4 inhibitorNon-inhibitor0.9177
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9931
Ames testNon AMES toxic0.8707
CarcinogenicityNon-carcinogens0.9271
BiodegradationReady biodegradable0.8422
Rat acute toxicity1.4053 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9951
hERG inhibition (predictor II)Non-inhibitor0.9795
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
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0udi-0792000000-c1b9c0a2e401b09330e3
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0pir-0940000000-273a364e0545e1c9660c
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0aor-1930000000-34e50f564c94c8d7eecf
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0aor-1930000000-3417e5b740846b106d28
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0aos-1910000000-40c3f40b74f5a900e804
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 glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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
Glutamine and derivatives
Alternative Parents
N-acyl-L-glutamines / Fatty amides / Fatty acids and conjugates / Acetamides / Secondary carboxylic acid amides / Primary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Glutamine or derivatives / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / N-acyl-l-alpha-amino acid / N-acyl-l-glutamine / Fatty amide / Fatty acyl / Fatty acid / Acetamide / Carboxamide group
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N-acetyl-L-amino acid, N(2)-acyl-L-glutamine, N(2)-acetylglutamine (CHEBI:21553)

Targets

Kind
Protein
Organism
Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
menC
Uniprot ID
Q9RYA6
Uniprot Name
o-succinylbenzoate synthase
Molecular Weight
40900.37 Da

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:51