Identification
- Generic Name
- Aceglutamide
- DrugBank Accession Number
- DB04167
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Aceglutamide (DB04167)
- Weight
- Average: 188.1812
Monoisotopic: 188.079706882 - Chemical Formula
- C7H12N2O4
- Synonyms
- Aceglutamide
- N-acetyl-L-glutamine
- External IDs
- NSC-186896
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UN-acylamino acid racemase Not Available Deinococcus 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
Products
Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.- International/Other Brands
- Glumal (Kyowa Hakko)
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Acetamide / Aliphatic acyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl / Fatty amide / Glutamine or derivatives / Hydrocarbon derivative 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)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 01J18G9G97
- CAS number
- 2490-97-3
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 182230
- PubChem Substance
- 46508739
- ChemSpider
- 158492
- 1426379
- ChEBI
- 21553
- ZINC
- ZINC000002019886
- PDBe Ligand
- NLQ
- Wikipedia
- Aceglutamide
- PDB Entries
- 1xpy / 2ggh / 6add
Clinical Trials
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
Property Value Source Water Solubility 21.9 mg/mL ALOGPS logP -2.2 ALOGPS logP -1.9 Chemaxon logS -0.93 ALOGPS pKa (Strongest Acidic) 3.76 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 109.49 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 42.55 m3·mol-1 Chemaxon Polarizability 17.82 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.782 Blood Brain Barrier + 0.9383 Caco-2 permeable - 0.9194 P-glycoprotein substrate Non-substrate 0.643 P-glycoprotein inhibitor I Non-inhibitor 0.9643 P-glycoprotein inhibitor II Non-inhibitor 0.9852 Renal organic cation transporter Non-inhibitor 0.9639 CYP450 2C9 substrate Non-substrate 0.8061 CYP450 2D6 substrate Non-substrate 0.8564 CYP450 3A4 substrate Non-substrate 0.6685 CYP450 1A2 substrate Non-inhibitor 0.9212 CYP450 2C9 inhibitor Non-inhibitor 0.9651 CYP450 2D6 inhibitor Non-inhibitor 0.9651 CYP450 2C19 inhibitor Non-inhibitor 0.9716 CYP450 3A4 inhibitor Non-inhibitor 0.9177 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9931 Ames test Non AMES toxic 0.8707 Carcinogenicity Non-carcinogens 0.9271 Biodegradation Ready biodegradable 0.8422 Rat acute toxicity 1.4053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9951 hERG inhibition (predictor II) Non-inhibitor 0.9795
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.36394 predictedDeepCCS 1.0 (2019) [M+H]+ 136.16583 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.27736 predictedDeepCCS 1.0 (2019)
Targets
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- 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 at June 13, 2005 13:24 / Updated at February 21, 2021 18:51