3-Chloroalaninate

Identification

Generic Name
3-Chloroalaninate
DrugBank Accession Number
DB01735
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 123.538
Monoisotopic: 123.008706148
Chemical Formula
C3H6ClNO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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 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)
Affected organisms
Not Available

Chemical Identifiers

UNII
PJ3SK4HU57
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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-002f-9000000000-0a340511c6043e526c35
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-89321292bdf73d72ca22
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-bf686ddd458bd19e2e4d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-9000000000-570eb1e09886e5f94785
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-18c9008dbb275f97aa0d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-2e62767db4206e2c1b2e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-18c9008dbb275f97aa0d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-117.58983
predicted
DeepCCS 1.0 (2019)
[M+H]+120.65422
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.44518
predicted
DeepCCS 1.0 (2019)

Targets

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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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51