3-Aminosuccinimide

Identification

Name
3-Aminosuccinimide
Accession Number
DB03487  (EXPT02930)
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: 114.1026
Monoisotopic: 114.042927446
Chemical Formula
C4H6N2O2
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-amino-5-hydroxy-3,4-dihydro-2H-pyrrol-2-one
SMILES
[H][[email protected]]1(N)CC(O)=NC1=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozyme CNot AvailableHuman
UChemotaxis protein CheYNot AvailableEscherichia 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
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
13373305
PubChem Substance
46504449
ChemSpider
16743737
HET
SNN
PDB Entries
1at5 / 1jbe / 1wl8 / 2imz / 2omk / 2yhw / 3c03 / 3esm / 3h5r / 3i4w
show 17 more

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 Solubility30.3 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.5ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)6.15ChemAxon
pKa (Strongest Basic)8.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.68 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.6 m3·mol-1ChemAxon
Polarizability10.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9188
Blood Brain Barrier+0.96
Caco-2 permeable-0.6612
P-glycoprotein substrateNon-substrate0.7139
P-glycoprotein inhibitor INon-inhibitor0.9071
P-glycoprotein inhibitor IINon-inhibitor0.9967
Renal organic cation transporterNon-inhibitor0.9381
CYP450 2C9 substrateNon-substrate0.8895
CYP450 2D6 substrateNon-substrate0.8237
CYP450 3A4 substrateNon-substrate0.6704
CYP450 1A2 substrateNon-inhibitor0.8982
CYP450 2C9 inhibitorNon-inhibitor0.9566
CYP450 2D6 inhibitorNon-inhibitor0.9522
CYP450 2C19 inhibitorNon-inhibitor0.9448
CYP450 3A4 inhibitorNon-inhibitor0.9199
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9833
Ames testNon AMES toxic0.7242
CarcinogenicityNon-carcinogens0.911
BiodegradationNot ready biodegradable0.5871
Rat acute toxicity1.8937 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9917
hERG inhibition (predictor II)Non-inhibitor0.9572
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 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
Alpha-amino acid or derivatives / 2-pyrrolidone / Pyrrolidone / Carboxylic acid imide / Dicarboximide / Carboxylic acid imide, n-unsubstituted / Pyrrolidine / Lactam / Azacycle / Organoheterocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
dicarboximide, secondary amino compound, L-aspartic acid derivative (CHEBI:46749)

Targets

Kind
Protein
Organism
Human
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:14