NAV

N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide

Identification

Generic Name
N-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl)acetamide
DrugBank Accession Number
DB07084
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 417.4523
Monoisotopic: 417.178752223
Chemical Formula
C22H27NO7
Synonyms
Not Available
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
UOuter membrane protein FNot AvailableEscherichia coli (strain K12)
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
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-acetylarylamines. These are acetamides where one or more amide hydrogens is substituted by an aryl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
N-arylamides
Direct Parent
N-acetylarylamines
Alternative Parents
Alkyl aryl ethers / Benzenoids / Acetamides / Secondary carboxylic acid amides / Oxacyclic compounds / Dialkyl ethers / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acetamide / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dialkyl ether / Ether / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YHKGWOJTUMJPNW-UHFFFAOYSA-N
InChI
InChI=1S/C22H27NO7/c1-17(24)23-18-6-7-21-22(16-18)30-15-11-26-9-13-28-20-5-3-2-4-19(20)27-12-8-25-10-14-29-21/h2-7,16H,8-15H2,1H3,(H,23,24)
IUPAC Name
N-{2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^{9,14}]hexacosa-1(22),9,11,13,23,25-hexaen-11-yl}acetamide
SMILES
CC(=O)NC1=CC=C2OCCOCCOC3=C(OCCOCCOC2=C1)C=CC=C3

References

General References
Not Available
PubChem Compound
3943211
PubChem Substance
99443555
ChemSpider
3164556
ZINC
ZINC000004257041
PDBe Ligand
451
PDB Entries
3fyx

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 Solubility0.0188 mg/mLALOGPS
logP2.85ALOGPS
logP2.12Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.48Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area84.48 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity110.98 m3·mol-1Chemaxon
Polarizability45.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9818
Blood Brain Barrier+0.9786
Caco-2 permeable+0.5684
P-glycoprotein substrateNon-substrate0.5964
P-glycoprotein inhibitor INon-inhibitor0.6504
P-glycoprotein inhibitor IINon-inhibitor0.9519
Renal organic cation transporterNon-inhibitor0.8208
CYP450 2C9 substrateNon-substrate0.7593
CYP450 2D6 substrateNon-substrate0.789
CYP450 3A4 substrateSubstrate0.5513
CYP450 1A2 substrateNon-inhibitor0.5271
CYP450 2C9 inhibitorNon-inhibitor0.745
CYP450 2D6 inhibitorNon-inhibitor0.9258
CYP450 2C19 inhibitorNon-inhibitor0.608
CYP450 3A4 inhibitorNon-inhibitor0.9151
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5086
Ames testNon AMES toxic0.5139
CarcinogenicityNon-carcinogens0.8745
BiodegradationReady biodegradable0.7874
Rat acute toxicity2.0464 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9143
hERG inhibition (predictor II)Non-inhibitor0.5739
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-2009100000-a48f8c87cc9ac68520e6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9007300000-fc1f8c99642a540e44f6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0001900000-ed846b26dc3c18d815b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9006100000-8b9ca5079fe6915af618
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fr-0009100000-a64f1f7993b2a6d7c51e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-044i-2209100000-a6cd25ca69614d90d656
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00l6-8009100000-910b3d93b51188adfa5a
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]-188.73105
predicted
DeepCCS 1.0 (2019)
[M+H]+191.2675
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.67844
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. Outer membrane protein F
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Porin activity
Specific Function
Forms pores that allow passive diffusion of small molecules across the outer membrane. It is also a receptor for the bacteriophage T2.
Gene Name
ompF
Uniprot ID
P02931
Uniprot Name
Outer membrane protein F
Molecular Weight
39333.105 Da
References
  1. 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 September 15, 2010 21:18 / Updated at June 12, 2020 16:52