Alpha-Benzyl-Aminobenzyl-Phosphonic Acid

Identification

Name
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid
Accession Number
DB03577  (EXPT00105)
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: 277.2555
Monoisotopic: 277.086779895
Chemical Formula
C14H16NO3P
InChI Key
SLMGIUOAZCYKPE-CQSZACIVSA-N
InChI
InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1
IUPAC Name
[(R)-(benzylamino)(phenyl)methyl]phosphonic acid
SMILES
[H][[email protected]](NCC1=CC=CC=C1)(C1=CC=CC=C1)P(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstatic acid phosphataseNot AvailableHuman
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
447336
PubChem Substance
46508262
ChemSpider
394466
ChEMBL
CHEMBL1186230
HET
2BF
PDB Entries
1nd5

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 Solubility0.524 mg/mLALOGPS
logP1.05ALOGPS
logP0.91ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-0.72ChemAxon
pKa (Strongest Basic)6.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.33 m3·mol-1ChemAxon
Polarizability26.98 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5233
Blood Brain Barrier+0.7721
Caco-2 permeable-0.5849
P-glycoprotein substrateNon-substrate0.6646
P-glycoprotein inhibitor INon-inhibitor0.9197
P-glycoprotein inhibitor IINon-inhibitor0.9444
Renal organic cation transporterNon-inhibitor0.826
CYP450 2C9 substrateNon-substrate0.6679
CYP450 2D6 substrateNon-substrate0.7893
CYP450 3A4 substrateNon-substrate0.7281
CYP450 1A2 substrateNon-inhibitor0.5862
CYP450 2C9 inhibitorNon-inhibitor0.8811
CYP450 2D6 inhibitorNon-inhibitor0.8881
CYP450 2C19 inhibitorNon-inhibitor0.8853
CYP450 3A4 inhibitorNon-inhibitor0.8469
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7633
Ames testNon AMES toxic0.7717
CarcinogenicityNon-carcinogens0.6948
BiodegradationNot ready biodegradable0.9534
Rat acute toxicity2.1705 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8133
hERG inhibition (predictor II)Non-inhibitor0.7925
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Organic phosphonic acids / Dialkylamines / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Organophosphonic acid derivative / Organophosphonic acid / Secondary amine / Secondary aliphatic amine / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Thiamine phosphate phosphatase activity
Specific Function
A non-specific tyrosine phosphatase that dephosphorylates a diverse number of substrates under acidic conditions (pH 4-6) including alkyl, aryl, and acyl orthophosphate monoesters and phosphorylate...
Gene Name
ACPP
Uniprot ID
P15309
Uniprot Name
Prostatic acid phosphatase
Molecular Weight
44565.715 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]

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