N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
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Identification
- Generic Name
- N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
- DrugBank Accession Number
- DB07881
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 476.4593
Monoisotopic: 476.171237804 - Chemical Formula
- C23H29N2O7P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIg gamma-1 chain C region Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 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
- Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / N-acyl-amine show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- monocarboxylic acid, organic phosphonate, dicarboxylic acid monoamide (CHEBI:43081)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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][C@](CC1=CC=CC=C1)(NC(=O)CCCC(O)=O)[P@](O)(=O)OCC(=O)NCCC1=CC=CC=C1
References
Clinical Trials
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
Property Value Source Water Solubility 0.0025 mg/mL ALOGPS logP 1.88 ALOGPS logP 1.76 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 1.24 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 142.03 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 121.4 m3·mol-1 Chemaxon Polarizability 48.57 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9405 Blood Brain Barrier + 0.7651 Caco-2 permeable - 0.7459 P-glycoprotein substrate Substrate 0.5474 P-glycoprotein inhibitor I Non-inhibitor 0.6371 P-glycoprotein inhibitor II Non-inhibitor 0.9373 Renal organic cation transporter Non-inhibitor 0.8937 CYP450 2C9 substrate Non-substrate 0.7958 CYP450 2D6 substrate Non-substrate 0.8304 CYP450 3A4 substrate Non-substrate 0.6207 CYP450 1A2 substrate Non-inhibitor 0.913 CYP450 2C9 inhibitor Non-inhibitor 0.8918 CYP450 2D6 inhibitor Non-inhibitor 0.8885 CYP450 2C19 inhibitor Non-inhibitor 0.8336 CYP450 3A4 inhibitor Non-inhibitor 0.5377 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8701 Ames test Non AMES toxic 0.6298 Carcinogenicity Non-carcinogens 0.8875 Biodegradation Not ready biodegradable 0.7464 Rat acute toxicity 2.0709 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9509 hERG inhibition (predictor II) Non-inhibitor 0.5209
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0003900000-0e9700775e83928bcc54 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0132900000-66002f1c51ed96d74275 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9544100000-1c631985127a8d134cf9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-0137900000-15a52c3a75f004bb9dca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004u-9850000000-589e7d1b6089f8e7bcad Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-6935100000-e309f265161a67eb5f51 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.5962 predictedDeepCCS 1.0 (2019) [M+H]+ 196.99178 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.90431 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIg gamma-1 chain C region
- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52