(S)-Aspartimide
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Identification
- Generic Name
- (S)-Aspartimide
- DrugBank Accession Number
- DB03487
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 114.1026
Monoisotopic: 114.042927446 - Chemical Formula
- C4H6N2O2
- Synonyms
- 3-aminosuccinimide
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULysozyme C Not Available Humans UChemotaxis protein CheY Not Available Escherichia coli (strain K12) - 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
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Alpha amino acids and derivatives
- Alternative Parents
- Pyrrolidine-2-ones / N-unsubstituted carboxylic acid imides / Dicarboximides / Lactams / Azacyclic compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 2-pyrrolidone / Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Amine / Azacycle / Carbonyl group / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Dicarboximide / Hydrocarbon derivative
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- dicarboximide, secondary amino compound, L-aspartic acid derivative (CHEBI:46749)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 73537-92-5
- InChI Key
- YDNMHDRXNOHCJH-REOHCLBHSA-N
- InChI
- InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1
- IUPAC Name
- (3S)-3-aminopyrrolidine-2,5-dione
- SMILES
- [H]N1C(=O)C[C@H](N)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 13373305
- PubChem Substance
- 46504449
- ChemSpider
- 16743737
- ZINC
- ZINC000005134830
- PDBe Ligand
- SNN
- PDB Entries
- 1at5 / 1jbe / 1wl8 / 2imz / 2omk / 2yhw / 3c03 / 3esm / 3h5r / 3i4w … show 59 more
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 340.0 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.8 Chemaxon logS 0.47 ALOGPS pKa (Strongest Acidic) 9.7 Chemaxon pKa (Strongest Basic) 6.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 25.28 m3·mol-1 Chemaxon Polarizability 10.08 Å3 Chemaxon Number of Rings 1 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 + 0.9188 Blood Brain Barrier + 0.96 Caco-2 permeable - 0.6612 P-glycoprotein substrate Non-substrate 0.7139 P-glycoprotein inhibitor I Non-inhibitor 0.9071 P-glycoprotein inhibitor II Non-inhibitor 0.9967 Renal organic cation transporter Non-inhibitor 0.9381 CYP450 2C9 substrate Non-substrate 0.8895 CYP450 2D6 substrate Non-substrate 0.8237 CYP450 3A4 substrate Non-substrate 0.6704 CYP450 1A2 substrate Non-inhibitor 0.8982 CYP450 2C9 inhibitor Non-inhibitor 0.9566 CYP450 2D6 inhibitor Non-inhibitor 0.9522 CYP450 2C19 inhibitor Non-inhibitor 0.9448 CYP450 3A4 inhibitor Non-inhibitor 0.9199 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9833 Ames test Non AMES toxic 0.7242 Carcinogenicity Non-carcinogens 0.911 Biodegradation Not ready biodegradable 0.5871 Rat acute toxicity 1.8937 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9917 hERG inhibition (predictor II) Non-inhibitor 0.9572
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9000000000-deed63eb8b91c89d3f98 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-4900000000-6f7adef7e663ce25b7d6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ot-9300000000-f08c0f71d7c332ee8547 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9000000000-f3648f3150160e5fdd87 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-e71679111859ad1331d7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-8b3211b811ea10e81684 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-22c61d24679851bebf3a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 117.5311155 predictedDarkChem Lite v0.1.0 [M-H]- 115.07191 predictedDeepCCS 1.0 (2019) [M+H]+ 118.4128155 predictedDarkChem Lite v0.1.0 [M+H]+ 118.90167 predictedDeepCCS 1.0 (2019) [M+Na]+ 117.7128155 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.1191 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLysozyme C
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lysozyme activity
- Specific Function
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name
- LYZ
- Uniprot ID
- P61626
- Uniprot Name
- Lysozyme C
- Molecular Weight
- 16536.885 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
2. DetailsChemotaxis protein CheY
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Involved in the transmission of sensory signals from the chemoreceptors to the flagellar motors. In its active (phosphorylated or acetylated) form, CheY exhibits enhanced binding to a switch compon...
- Gene Name
- cheY
- Uniprot ID
- P0AE67
- Uniprot Name
- Chemotaxis protein CheY
- Molecular Weight
- 14097.24 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52