1-Aminocyclopropylphosphonate

Identification

Name
1-Aminocyclopropylphosphonate
Accession Number
DB03053  (EXPT02186)
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: 136.0663
Monoisotopic: 136.016354607
Chemical Formula
C3H7NO3P
InChI Key
WKCJTSHOKDLADL-UHFFFAOYSA-M
InChI
InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1
IUPAC Name
hydrogen (1-aminocyclopropyl)phosphonate
SMILES
NC1(CC1)[P@](O)([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
PubChem Compound
194762
PubChem Substance
46508758
ChemSpider
168966
ChEBI
44158
HET
MLP
PDB Entries
1rqx

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 Solubility54.5 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.3ChemAxon
logS-0.45ALOGPS
pKa (Strongest Acidic)-0.29ChemAxon
pKa (Strongest Basic)10.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.98 m3·mol-1ChemAxon
Polarizability10.87 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9543
Blood Brain Barrier+0.7811
Caco-2 permeable-0.6235
P-glycoprotein substrateNon-substrate0.7771
P-glycoprotein inhibitor INon-inhibitor0.9849
P-glycoprotein inhibitor IINon-inhibitor0.9962
Renal organic cation transporterNon-inhibitor0.9551
CYP450 2C9 substrateNon-substrate0.8125
CYP450 2D6 substrateNon-substrate0.8049
CYP450 3A4 substrateNon-substrate0.7032
CYP450 1A2 substrateNon-inhibitor0.8211
CYP450 2C9 inhibitorNon-inhibitor0.9008
CYP450 2D6 inhibitorNon-inhibitor0.93
CYP450 2C19 inhibitorNon-inhibitor0.8776
CYP450 3A4 inhibitorNon-inhibitor0.9239
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9828
Ames testNon AMES toxic0.6388
CarcinogenicityNon-carcinogens0.7697
BiodegradationReady biodegradable0.7986
Rat acute toxicity2.0854 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9269
hERG inhibition (predictor II)Non-inhibitor0.9433
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 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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Organic phosphonic acids
Direct Parent
Organic phosphonic acids
Alternative Parents
Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Organic anions
Substituents
Organophosphonic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organophosphorus compound / Organonitrogen compound / Primary aliphatic amine / Organic anion
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
organophosphonate oxoanion (CHEBI:44158)

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 November 02, 2018 05:28