3-Chloroalaninate

Identification

Name
3-Chloroalaninate
Accession Number
DB01735  (EXPT00806)
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: 123.538
Monoisotopic: 123.008706148
Chemical Formula
C3H6ClNO2
InChI Key
ASBJGPTTYPEMLP-UWTATZPHSA-N
InChI
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
IUPAC Name
(2S)-2-azaniumyl-3-chloropropanoate
SMILES
[NH3+][C@H](CCl)C([O-])=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U1-aminocyclopropane-1-carboxylate deaminaseNot AvailablePseudomonas sp. (strain ACP)
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
KEGG Compound
C02634
PubChem Compound
5287866
PubChem Substance
46508482
ChemSpider
388827
ChEBI
17092
ChEMBL
CHEMBL295666
HET
C2N
PDB Entries
1tzm

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 Solubility16.6 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.5ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.7ChemAxon
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.77 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.22 m3·mol-1ChemAxon
Polarizability10.49 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9814
Blood Brain Barrier+0.9534
Caco-2 permeable+0.6251
P-glycoprotein substrateNon-substrate0.8959
P-glycoprotein inhibitor INon-inhibitor0.9845
P-glycoprotein inhibitor IINon-inhibitor0.985
Renal organic cation transporterNon-inhibitor0.9041
CYP450 2C9 substrateNon-substrate0.7781
CYP450 2D6 substrateNon-substrate0.7957
CYP450 3A4 substrateNon-substrate0.7132
CYP450 1A2 substrateNon-inhibitor0.6283
CYP450 2C9 inhibitorNon-inhibitor0.9447
CYP450 2D6 inhibitorNon-inhibitor0.9036
CYP450 2C19 inhibitorNon-inhibitor0.8852
CYP450 3A4 inhibitorNon-inhibitor0.9525
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9661
Ames testNon AMES toxic0.5673
CarcinogenicityCarcinogens 0.5052
BiodegradationReady biodegradable0.8927
Rat acute toxicity2.8304 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9566
hERG inhibition (predictor II)Non-inhibitor0.9851
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 d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
D-alpha-amino acids
Alternative Parents
Carboxylic acid salts / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organochlorides / Organic zwitterions / Organic salts / Organic oxides / Monoalkylamines
show 3 more
Substituents
D-alpha-amino acid / Carboxylic acid salt / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Organic oxygen compound / Hydrocarbon derivative / Organic nitrogen compound / Organic salt / Organic zwitterion
show 13 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
chloroalanine, D-alanine derivative (CHEBI:17092)

Targets

Kind
Protein
Organism
Pseudomonas sp. (strain ACP)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes a cyclopropane ring-opening reaction, the irreversible conversion of 1-aminocyclopropane-1-carboxylate (ACC) to ammonia and alpha-ketobutyrate. Allows growth on ACC as a nitrogen source.
Gene Name
acdS
Uniprot ID
Q00740
Uniprot Name
1-aminocyclopropane-1-carboxylate deaminase
Molecular Weight
36671.515 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 August 02, 2018 04:40