Identification
- Generic Name
- N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine
- DrugBank Accession Number
- DB02062
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine (DB02062)
- Weight
- Average: 418.4232
Monoisotopic: 418.165758496 - Chemical Formula
- C21H27N2O5P
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULeukotriene A-4 hydrolase Not Available Humans UNeprilysin 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 n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-L-alpha-amino acids
- Alternative Parents
- Biphenyls and derivatives / Alanine and derivatives / Fatty amides / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Alanine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Biphenyl / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acyl / Fatty amide / Hydrocarbon derivative show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CWJPVKSBGVPXRD-QMTMVMCOSA-N
- InChI
- InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
- IUPAC Name
- (2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-({[1,1'-biphenyl]-4-yl}methyl)propanamido]propanoic acid
- SMILES
- [H][C@@](C)(N)[P@](O)(=O)C[C@@]([H])(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N[C@@]([H])(C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5478838
- PubChem Substance
- 46508788
- ChemSpider
- 4585985
- ZINC
- ZINC000012080871
- PDBe Ligand
- BIR
- PDB Entries
- 1r1h / 3b7r
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 0.00835 mg/mL ALOGPS logP 0.22 ALOGPS logP 0.65 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) -0.044 Chemaxon pKa (Strongest Basic) 9.56 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 129.72 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 110.95 m3·mol-1 Chemaxon Polarizability 42.61 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 - 0.6984 Blood Brain Barrier + 0.8521 Caco-2 permeable - 0.7091 P-glycoprotein substrate Non-substrate 0.5576 P-glycoprotein inhibitor I Non-inhibitor 0.96 P-glycoprotein inhibitor II Non-inhibitor 0.9964 Renal organic cation transporter Non-inhibitor 0.9686 CYP450 2C9 substrate Non-substrate 0.7203 CYP450 2D6 substrate Non-substrate 0.8345 CYP450 3A4 substrate Non-substrate 0.5804 CYP450 1A2 substrate Non-inhibitor 0.8894 CYP450 2C9 inhibitor Non-inhibitor 0.8633 CYP450 2D6 inhibitor Non-inhibitor 0.9039 CYP450 2C19 inhibitor Non-inhibitor 0.8862 CYP450 3A4 inhibitor Non-inhibitor 0.7909 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9473 Ames test Non AMES toxic 0.7585 Carcinogenicity Non-carcinogens 0.7814 Biodegradation Not ready biodegradable 0.9863 Rat acute toxicity 2.2672 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9991 hERG inhibition (predictor II) Non-inhibitor 0.9028
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Epoxide hydrolase that catalyzes the final step in the biosynthesis of the proinflammatory mediator leukotriene B4. Has also aminopeptidase activity.
- Gene Name
- LTA4H
- Uniprot ID
- P09960
- Uniprot Name
- Leukotriene A-4 hydrolase
- Molecular Weight
- 69284.64 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Thermolysin-like specificity, but is almost confined on acting on polypeptides of up to 30 amino acids (PubMed:15283675, PubMed:8168535). Biologically important in the destruction of opioid peptide...
- Gene Name
- MME
- Uniprot ID
- P08473
- Uniprot Name
- Neprilysin
- Molecular Weight
- 85513.225 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52