Identification
NameAceglutamide
Accession NumberDB04167  (EXPT02358)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
N-acetyl-L-glutamine
External IDs NSC-186896
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International Brands
NameCompany
GlumalKyowa Hakko
Brand mixturesNot Available
Categories
UNII01J18G9G97
CAS number2490-97-3
WeightAverage: 188.1812
Monoisotopic: 188.079706882
Chemical FormulaC7H12N2O4
InChI KeyKSMRODHGGIIXDV-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
o-succinylbenzoate synthaseProteinunknownNot AvailableDeinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)Q9RYA6 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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)-0.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.49 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.55 m3·mol-1ChemAxon
Polarizability17.83 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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (4 TMS)splash10-0udi-0792000000-c1b9c0a2e401b09330e3View in MoNA
GC-MSGC-MS Spectrum - GC-MS (3 TMS)splash10-0pir-0940000000-273a364e0545e1c9660cView in MoNA
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0aor-1930000000-34e50f564c94c8d7eecfView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0aor-1930000000-3417e5b740846b106d28View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOFsplash10-0aos-1910000000-40c3f40b74f5a900e804View in MoNA
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative ParentsN-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
SubstituentsGlutamine 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
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsN-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
Molecular Weight:
40900.37 Da
Drug created on June 13, 2005 07:24 / Updated on June 23, 2017 10:18