6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid
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Identification
- Generic Name
- 6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid
- DrugBank Accession Number
- DB03471
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 395.5344
Monoisotopic: 395.246043927 - Chemical Formula
- C25H33NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhospholipase A2, membrane associated 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 gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma 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
- Gamma amino acids and derivatives
- Alternative Parents
- Medium-chain fatty acids / Amino fatty acids / N-acyl amines / Benzene and substituted derivatives / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- Amino fatty acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid / Fatty acyl / Fatty amide / Gamma amino acid or derivatives 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
- SMNHQYPORNSAQH-HSZRJFAPSA-N
- InChI
- InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1
- IUPAC Name
- (4R)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid
- SMILES
- [H]N([C@@H](CCC(O)=O)CCC1=CC=CC=C1)C(=O)CCCCCCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446783
- PubChem Substance
- 46508085
- ChemSpider
- 394051
- ZINC
- ZINC000006579298
- PDBe Ligand
- BR4
- PDB Entries
- 1kqu
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 0.000201 mg/mL ALOGPS logP 5.17 ALOGPS logP 5.77 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) 4.6 Chemaxon pKa (Strongest Basic) -0.78 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 116.27 m3·mol-1 Chemaxon Polarizability 46.79 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9135 Blood Brain Barrier + 0.963 Caco-2 permeable - 0.6104 P-glycoprotein substrate Non-substrate 0.6471 P-glycoprotein inhibitor I Non-inhibitor 0.893 P-glycoprotein inhibitor II Non-inhibitor 0.9412 Renal organic cation transporter Non-inhibitor 0.834 CYP450 2C9 substrate Non-substrate 0.7778 CYP450 2D6 substrate Non-substrate 0.8814 CYP450 3A4 substrate Non-substrate 0.6501 CYP450 1A2 substrate Non-inhibitor 0.9141 CYP450 2C9 inhibitor Non-inhibitor 0.9501 CYP450 2D6 inhibitor Non-inhibitor 0.9094 CYP450 2C19 inhibitor Non-inhibitor 0.933 CYP450 3A4 inhibitor Non-inhibitor 0.9047 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9107 Ames test Non AMES toxic 0.8865 Carcinogenicity Non-carcinogens 0.9289 Biodegradation Ready biodegradable 0.5347 Rat acute toxicity 1.6494 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.973 hERG inhibition (predictor II) Non-inhibitor 0.8672
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004m-0429000000-4c930f715740fa4108a0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-1189000000-e94eb617ca2290a4e227 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0zfr-0903000000-cafe2293b8c0d7be8c69 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0017-2955000000-4ea5e1e4f638b855677e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-6903000000-95afbb736ad74ec103ae Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-4596000000-16618798d4ca8083b318 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]- 191.60666 predictedDeepCCS 1.0 (2019) [M+H]+ 193.96466 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.31842 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhospholipase A2, membrane associated
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipid binding
- Specific Function
- Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-ph...
- Gene Name
- PLA2G2A
- Uniprot ID
- P14555
- Uniprot Name
- Phospholipase A2, membrane associated
- Molecular Weight
- 16082.525 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52