Identification
- Generic Name
- (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
- DrugBank Accession Number
- DB07448
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid (DB07448)
- Weight
- Average: 361.3719
Monoisotopic: 361.144294773 - Chemical Formula
- C19H24NO4P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UCytosol aminopeptidase 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.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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Phenylpropanoic acids
- Sub Class
- Not Available
- Direct Parent
- Phenylpropanoic acids
- Alternative Parents
- Benzene and substituted derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 3-phenylpropanoic-acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic nitrogen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QELOIXSGJMIHBZ-MSOLQXFVSA-N
- InChI
- InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1
- IUPAC Name
- (2S)-3-{[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl}-2-benzylpropanoic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(C[P@](O)(=O)[C@]([H])(N)CCC1=CC=CC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25138289
- PubChem Substance
- 99443919
- ChemSpider
- 23296554
- ChEMBL
- CHEMBL393949
- ZINC
- ZINC000013522020
- PDBe Ligand
- BEY
- PDB Entries
- 3ebi / 3kr5
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 0.0709 mg/mL ALOGPS logP -0.11 ALOGPS logP 1.76 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) -0.057 Chemaxon pKa (Strongest Basic) 9.92 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.62 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 97.68 m3·mol-1 Chemaxon Polarizability 37.12 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 - 0.8182 Blood Brain Barrier + 0.5851 Caco-2 permeable - 0.7021 P-glycoprotein substrate Non-substrate 0.5592 P-glycoprotein inhibitor I Non-inhibitor 0.9567 P-glycoprotein inhibitor II Non-inhibitor 0.9957 Renal organic cation transporter Non-inhibitor 0.8747 CYP450 2C9 substrate Non-substrate 0.7798 CYP450 2D6 substrate Non-substrate 0.8432 CYP450 3A4 substrate Non-substrate 0.6312 CYP450 1A2 substrate Non-inhibitor 0.8196 CYP450 2C9 inhibitor Non-inhibitor 0.9373 CYP450 2D6 inhibitor Non-inhibitor 0.9144 CYP450 2C19 inhibitor Non-inhibitor 0.936 CYP450 3A4 inhibitor Non-inhibitor 0.6792 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9846 Ames test Non AMES toxic 0.7332 Carcinogenicity Non-carcinogens 0.9097 Biodegradation Not ready biodegradable 0.8688 Rat acute toxicity 2.0622 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9389 hERG inhibition (predictor II) Non-inhibitor 0.7723
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metalloexopeptidase activity
- Specific Function
- Presumably involved in the processing and regular turnover of intracellular proteins. Catalyzes the removal of unsubstituted N-terminal amino acids from various peptides.
- Gene Name
- LAP3
- Uniprot ID
- P28838
- Uniprot Name
- Cytosol aminopeptidase
- Molecular Weight
- 56165.84 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 21:21 / Updated at June 12, 2020 16:52