3-Chloroalaninate
Identification
- Name
- 3-Chloroalaninate
- Accession Number
- DB01735
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Chloroalaninate (DB01735)
- Weight
- Average: 123.538
Monoisotopic: 123.008706148 - Chemical Formula
- C3H6ClNO2
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism U1-aminocyclopropane-1-carboxylate deaminase Not Available Pseudomonas 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
- Adverse Effects
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 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
- Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Amine / Amino acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / D-alpha-amino acid / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- chloroalanine, D-alanine derivative (CHEBI:17092)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C02634
- PubChem Compound
- 5287866
- PubChem Substance
- 46508482
- ChemSpider
- 388827
- ChEBI
- 17092
- ChEMBL
- CHEMBL295666
- ZINC
- ZINC000001529479
- PDBe Ligand
- C2N
- PDB Entries
- 1tzm / 6dli
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 16.6 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.5 ChemAxon logS -1 ALOGPS pKa (Strongest Acidic) 1.7 ChemAxon pKa (Strongest Basic) 8.52 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 67.77 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 47.22 m3·mol-1 ChemAxon Polarizability 10.49 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 + 0.9814 Blood Brain Barrier + 0.9534 Caco-2 permeable + 0.6251 P-glycoprotein substrate Non-substrate 0.8959 P-glycoprotein inhibitor I Non-inhibitor 0.9845 P-glycoprotein inhibitor II Non-inhibitor 0.985 Renal organic cation transporter Non-inhibitor 0.9041 CYP450 2C9 substrate Non-substrate 0.7781 CYP450 2D6 substrate Non-substrate 0.7957 CYP450 3A4 substrate Non-substrate 0.7132 CYP450 1A2 substrate Non-inhibitor 0.6283 CYP450 2C9 inhibitor Non-inhibitor 0.9447 CYP450 2D6 inhibitor Non-inhibitor 0.9036 CYP450 2C19 inhibitor Non-inhibitor 0.8852 CYP450 3A4 inhibitor Non-inhibitor 0.9525 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9661 Ames test Non AMES toxic 0.5673 Carcinogenicity Carcinogens 0.5052 Biodegradation Ready biodegradable 0.8927 Rat acute toxicity 2.8304 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9566 hERG inhibition (predictor II) Non-inhibitor 0.9851
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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]
- 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 June 12, 2020 10:51