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

Identification

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Name
(3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE
Accession Number
DB07494
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 348.5011
Monoisotopic: 348.232739587
Chemical Formula
C24H30NO
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,3S,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0³,⁸]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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
21124461
PubChem Substance
99443965
ChemSpider
26327409
HET
BS1
PDB Entries
2w8f

Clinical Trials

Clinical Trials
Not Available

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
Polarizability41 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
Not Available

Taxonomy

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
show 1 more
Substituents
Dibenzocycloheptene / Tropane alkaloid / Piperidine / N-alkylpyrrolidine / Pyrrolidine / Tetraalkylammonium salt / Quaternary ammonium salt / Dialkyl ether / Ether / Azacycle
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:22 / Updated on June 04, 2019 06:41