NAV

(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

Identification

Generic Name
(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
DrugBank Accession Number
DB07494
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 348.5011
Monoisotopic: 348.232739587
Chemical Formula
C24H30NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCHRNA7-FAM7A fusion proteinNot 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 dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Dibenzocycloheptenes
Sub Class
Not Available
Direct Parent
Dibenzocycloheptenes
Alternative Parents
Tropane alkaloids / Piperidines / N-alkylpyrrolidines / Tetraalkylammonium salts / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines
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Substituents
Amine / Aromatic heteropolycyclic compound / Azacycle / Dialkyl ether / Dibenzocycloheptene / Ether / Hydrocarbon derivative / N-alkylpyrrolidine / Organic cation / Organic nitrogen compound
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BADPXOSJBUEVTR-WKCHPHFGSA-N
InChI
InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-
IUPAC Name
(1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium
SMILES
[H][C@]12CC[C@]([H])(C[C@]([H])(C1)OC1C3=CC=CC=C3CCC3=C1C=CC=C3)[N+]2(C)C

References

General References
Not Available
PubChem Compound
21124461
PubChem Substance
99443965
ChemSpider
26327409
ZINC
ZINC000100035570
PDBe Ligand
BS1
PDB Entries
2w8f

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 Solubility2.76e-06 mg/mLALOGPS
logP1.31ALOGPS
logP0.59Chemaxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area9.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity118.43 m3·mol-1Chemaxon
Polarizability40.99 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7309
Blood Brain Barrier+0.9935
Caco-2 permeable+0.709
P-glycoprotein substrateSubstrate0.67
P-glycoprotein inhibitor IInhibitor0.5502
P-glycoprotein inhibitor IINon-inhibitor0.9049
Renal organic cation transporterInhibitor0.7437
CYP450 2C9 substrateNon-substrate0.7461
CYP450 2D6 substrateSubstrate0.5094
CYP450 3A4 substrateSubstrate0.7818
CYP450 1A2 substrateNon-inhibitor0.901
CYP450 2C9 inhibitorNon-inhibitor0.89
CYP450 2D6 inhibitorInhibitor0.6282
CYP450 2C19 inhibitorNon-inhibitor0.8923
CYP450 3A4 inhibitorNon-inhibitor0.7724
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9113
Ames testNon AMES toxic0.6302
CarcinogenicityNon-carcinogens0.9654
BiodegradationNot ready biodegradable0.7803
Rat acute toxicity2.8242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8018
hERG inhibition (predictor II)Inhibitor0.6526
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.04329
predicted
DeepCCS 1.0 (2019)
[M+H]+186.43886
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.35138
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. CHRNA7-FAM7A fusion protein
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Extracellular ligand-gated ion channel activity
Specific Function
Not Available
Gene Name
CHRFAM7A
Uniprot ID
Q494W8
Uniprot Name
CHRNA7-FAM7A fusion protein
Molecular Weight
46217.335 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 21:22 / Updated at June 12, 2020 16:52