Identification
NameN-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
Accession NumberDB07881
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 476.4593
Monoisotopic: 476.171237804
Chemical FormulaC23H29N2O7P
InChI KeyDKQZZKSBRCTCQU-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][C@](CC1=CC=CC=C1)(NC(=O)CCCC(O)=O)[P@](O)(=O)OCC(=O)NCCC1=CC=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Ig gamma-1 chain C regionProteinunknownNot AvailableHumanP01857 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
Direct ParentN-acyl amines
Alternative ParentsPhosphonic 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
SubstituentsMonocyclic 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
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptorsmonocarboxylic 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 June 11, 2017 21:12