NAV

KH064

Identification

Generic Name
KH064
DrugBank Accession Number
DB04287
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 487.6298
Monoisotopic: 487.272258677
Chemical Formula
C31H37NO4
Synonyms
  • (S)-5-(4-Benzyloxy-phenyl)-4-(7-phenyl-heptanoylamino)-pentanoic acid
  • 5-(4-Benzyloxyphenyl)-4S-(7-phenylheptanoylamino)pentanoic acid
External IDs
  • KH064
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
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
Amphetamines and derivatives / Phenoxy compounds / Phenol ethers / Medium-chain fatty acids / Amino fatty acids / Alkyl aryl ethers / N-acyl amines / Secondary carboxylic acid amides / Monocarboxylic acids and derivatives / Carboxylic acids
show 5 more
Substituents
Alkyl aryl ether / Amino fatty acid / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Ether / Fatty acid
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
393569-31-8
InChI Key
KWLUIYFCMHKLKY-NDEPHWFRSA-N
InChI
InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
IUPAC Name
(4S)-5-[4-(benzyloxy)phenyl]-4-(7-phenylheptanamido)pentanoic acid
SMILES
[H]N([C@@H](CCC(O)=O)CC1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)CCCCCCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
446400
PubChem Substance
46505081
ChemSpider
393769
BindingDB
82331
ChEMBL
CHEMBL1084102
ZINC
ZINC000003966076
PDBe Ligand
BHP
PDB Entries
1j1a / 3u8h

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility3.21e-05 mg/mLALOGPS
logP5.79ALOGPS
logP6.89Chemaxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.26Chemaxon
pKa (Strongest Basic)-0.97Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.63 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity142.74 m3·mol-1Chemaxon
Polarizability56.67 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7844
Blood Brain Barrier+0.8921
Caco-2 permeable-0.7457
P-glycoprotein substrateNon-substrate0.5491
P-glycoprotein inhibitor INon-inhibitor0.8717
P-glycoprotein inhibitor IINon-inhibitor0.8183
Renal organic cation transporterNon-inhibitor0.731
CYP450 2C9 substrateNon-substrate0.7946
CYP450 2D6 substrateNon-substrate0.8426
CYP450 3A4 substrateSubstrate0.5394
CYP450 1A2 substrateNon-inhibitor0.7745
CYP450 2C9 inhibitorNon-inhibitor0.8359
CYP450 2D6 inhibitorNon-inhibitor0.772
CYP450 2C19 inhibitorNon-inhibitor0.6554
CYP450 3A4 inhibitorNon-inhibitor0.8112
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6986
Ames testNon AMES toxic0.8441
CarcinogenicityNon-carcinogens0.952
BiodegradationReady biodegradable0.7677
Rat acute toxicity1.8627 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9543
hERG inhibition (predictor II)Non-inhibitor0.7162
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/MSsplash10-0006-9000000000-1044c1b6d7a7e7a10cbe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-7251900000-dafb9af095271c02100a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007o-6794800000-c4ae19276e6c42108ee0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-1329000000-3536e9fb740f67dee13e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9331300000-2ae1f91209bb30b4c173
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1269200000-2d05e822b4335a8b2a7d
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]-207.45718
predicted
DeepCCS 1.0 (2019)
[M+H]+209.85274
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.76527
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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