NAV

6-phenyl-4(R)-(7-phenyl-heptanoylamino)-hexanoic acid

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
3D
Similar Structures
Weight
Average: 395.5344
Monoisotopic: 395.246043927
Chemical Formula
C25H33NO3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhospholipase A2, membrane associatedNot AvailableHumans
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
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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
PubChem Compound
446783
PubChem Substance
46508085
ChemSpider
394051
ZINC
ZINC000006579298
PDBe Ligand
BR4
PDB Entries
1kqu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.000201 mg/mLALOGPS
logP5.17ALOGPS
logP5.77Chemaxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.6Chemaxon
pKa (Strongest Basic)-0.78Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count14Chemaxon
Refractivity116.27 m3·mol-1Chemaxon
Polarizability46.79 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9135
Blood Brain Barrier+0.963
Caco-2 permeable-0.6104
P-glycoprotein substrateNon-substrate0.6471
P-glycoprotein inhibitor INon-inhibitor0.893
P-glycoprotein inhibitor IINon-inhibitor0.9412
Renal organic cation transporterNon-inhibitor0.834
CYP450 2C9 substrateNon-substrate0.7778
CYP450 2D6 substrateNon-substrate0.8814
CYP450 3A4 substrateNon-substrate0.6501
CYP450 1A2 substrateNon-inhibitor0.9141
CYP450 2C9 inhibitorNon-inhibitor0.9501
CYP450 2D6 inhibitorNon-inhibitor0.9094
CYP450 2C19 inhibitorNon-inhibitor0.933
CYP450 3A4 inhibitorNon-inhibitor0.9047
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9107
Ames testNon AMES toxic0.8865
CarcinogenicityNon-carcinogens0.9289
BiodegradationReady biodegradable0.5347
Rat acute toxicity1.6494 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.973
hERG inhibition (predictor II)Non-inhibitor0.8672
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004m-0429000000-4c930f715740fa4108a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-1189000000-e94eb617ca2290a4e227
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-0903000000-cafe2293b8c0d7be8c69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0017-2955000000-4ea5e1e4f638b855677e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-6903000000-95afbb736ad74ec103ae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4596000000-16618798d4ca8083b318
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-191.60666
predicted
DeepCCS 1.0 (2019)
[M+H]+193.96466
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.31842
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phospholipase 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52