N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE

Identification

Name
N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
Accession Number
DB07881
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: 476.4593
Monoisotopic: 476.171237804
Chemical Formula
C23H29N2O7P
InChI Key
DKQZZKSBRCTCQU-QFIPXVFZSA-N
InChI
InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
IUPAC Name
4-{[(1S)-1-[hydroxy({[(2-phenylethyl)carbamoyl]methoxy})phosphoryl]-2-phenylethyl]carbamoyl}butanoic acid
SMILES
[H][[email protected]](CC1=CC=CC=C1)(NC(=O)CCCC(O)=O)[[email protected]](O)(=O)OCC(=O)NCCC1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UIg gamma-1 chain C regionNot 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
447154
PubChem Substance
99444352
ChemSpider
394332
ChEBI
43081
HET
HAL
PDB Entries
1mh5 / 1mj7 / 1mjj

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 Solubility0.0025 mg/mLALOGPS
logP1.88ALOGPS
logP1.76ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.24ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.03 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity121.4 m3·mol-1ChemAxon
Polarizability48.57 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9405
Blood Brain Barrier+0.7651
Caco-2 permeable-0.7459
P-glycoprotein substrateSubstrate0.5474
P-glycoprotein inhibitor INon-inhibitor0.6371
P-glycoprotein inhibitor IINon-inhibitor0.9373
Renal organic cation transporterNon-inhibitor0.8937
CYP450 2C9 substrateNon-substrate0.7958
CYP450 2D6 substrateNon-substrate0.8304
CYP450 3A4 substrateNon-substrate0.6207
CYP450 1A2 substrateNon-inhibitor0.913
CYP450 2C9 inhibitorNon-inhibitor0.8918
CYP450 2D6 inhibitorNon-inhibitor0.8885
CYP450 2C19 inhibitorNon-inhibitor0.8336
CYP450 3A4 inhibitorNon-inhibitor0.5377
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8701
Ames testNon AMES toxic0.6298
CarcinogenicityNon-carcinogens0.8875
BiodegradationNot ready biodegradable0.7464
Rat acute toxicity2.0709 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9509
hERG inhibition (predictor II)Non-inhibitor0.5209
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 n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty amides
Direct Parent
N-acyl amines
Alternative Parents
Phosphonic acid esters / Benzene and substituted derivatives / Organic phosphonic acids / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Monocyclic benzene moiety / N-acyl-amine / Benzenoid / Phosphonic acid ester / Organophosphonic acid / Organophosphonic acid derivative / Carboxamide group / Secondary carboxylic acid amide / Carboxylic acid derivative / Carboxylic acid
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
monocarboxylic acid, organic phosphonate, dicarboxylic acid monoamide (CHEBI:43081)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 Da
References
  1. 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 September 15, 2010 15:26 / Updated on December 01, 2017 15:57