Identification
Name6-Phenyl-4(R)-(7-Phenyl-Heptanoylamino)-Hexanoic Acid
Accession NumberDB03471  (EXPT00747)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 395.5344
Monoisotopic: 395.246043927
Chemical FormulaC25H33NO3
InChI KeySMNHQYPORNSAQH-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)-4-[(1-hydroxy-7-phenylheptylidene)amino]-6-phenylhexanoic acid
SMILES
[H][C@](CCC(O)=O)(CCC1=CC=CC=C1)N=C(O)CCCCCCC1=CC=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Phospholipase A2, membrane associatedProteinunknownNot AvailableHumanP14555 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.000328 mg/mLALOGPS
logP5.18ALOGPS
logP5.8ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.28ChemAxon
pKa (Strongest Basic)5.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity116.79 m3·mol-1ChemAxon
Polarizability46.88 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct ParentGamma amino acids and derivatives
Alternative ParentsMedium-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
SubstituentsGamma amino acid or derivatives / Medium-chain fatty acid / Amino fatty acid / Monocyclic benzene moiety / Fatty amide / Fatty acyl / Fatty acid / Benzenoid / N-acyl-amine / Carboxamide group
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
Drug created on June 13, 2005 07:24 / Updated on June 11, 2017 20:47