NAV

Anisodamine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Anisodamine
DrugBank Accession Number
DB11785
Background

Anisodamine has been investigated for the treatment of Intestinal Diseases.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 305.374
Monoisotopic: 305.162708225
Chemical Formula
C17H23NO4
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
Not Available
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 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.
DrugInteraction
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interactions in your software
AbataceptThe metabolism of Anisodamine can be increased when combined with Abatacept.
AbirateroneThe metabolism of Anisodamine can be decreased when combined with Abiraterone.
AcarboseThe therapeutic efficacy of Acarbose can be increased when used in combination with Anisodamine.
AcebutololAcebutolol may increase the arrhythmogenic activities of Anisodamine.
AceclofenacAceclofenac may decrease the antihypertensive activities of Anisodamine.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Anisodamine Hydrochloride13NCM8S773131674-05-0TXJYFXBXRUTHSF-YXGOVGSCSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Not Available
Direct Parent
Tropane alkaloids
Alternative Parents
Beta hydroxy acids and derivatives / Piperidines / N-alkylpyrrolidines / Benzene and substituted derivatives / Trialkylamines / Secondary alcohols / 1,2-aminoalcohols / Amino acids and derivatives / Cyclic alcohols and derivatives / Carboxylic acid esters
show 7 more
Substituents
1,2-aminoalcohol / Alcohol / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Beta-hydroxy acid / Carbonyl group / Carboxylic acid derivative
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
01343Q8EL8
CAS number
55869-99-3
InChI Key
WTQYWNWRJNXDEG-RBZJEDDUSA-N
InChI
InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1
IUPAC Name
(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
SMILES
CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
6918612
PubChem Substance
347828135
ChemSpider
19969304
ChEMBL
CHEMBL2165224
ZINC
ZINC000003197739
PDBe Ligand
OVR
Wikipedia
Anisodamine
PDB Entries
8cva / 8cvb / 8cvc / 8cvg / 8cvh

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentIntestinal Diseases1
2RecruitingTreatmentMetastatic Colorectal Cancer (CRC)1
1, 2CompletedTreatmentSeptic Shock1
1, 2Not Yet RecruitingTreatmentPIK3CA E545A1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility17.4 mg/mLALOGPS
logP0.82ALOGPS
logP0.42Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.44Chemaxon
pKa (Strongest Basic)8.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity82.13 m3·mol-1Chemaxon
Polarizability32.27 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-4920000000-7ea24bab0ea8a5870ff2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0069000000-d16602a75eb1af22b803
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0901000000-c9f359005ca53a2a8f1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0897000000-1ff85d6486be9aad3584
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0900000000-0880e475b545718b6284
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-2910000000-e2f5511d6e37fab4fef9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i00-1920000000-17e3f0a033197e545db8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0069000000-d16602a75eb1af22b803
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0901000000-c9f359005ca53a2a8f1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0897000000-1ff85d6486be9aad3584
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0900000000-0880e475b545718b6284
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k96-2910000000-e2f5511d6e37fab4fef9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0i00-1920000000-17e3f0a033197e545db8
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
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]-184.5506386
predicted
DarkChem Lite v0.1.0
[M-H]-184.5506386
predicted
DarkChem Lite v0.1.0
[M-H]-170.71504
predicted
DeepCCS 1.0 (2019)
[M-H]-170.71504
predicted
DeepCCS 1.0 (2019)
[M+H]+185.1356386
predicted
DarkChem Lite v0.1.0
[M+H]+185.1356386
predicted
DarkChem Lite v0.1.0
[M+H]+173.11061
predicted
DeepCCS 1.0 (2019)
[M+H]+173.11061
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.6726386
predicted
DarkChem Lite v0.1.0
[M+Na]+184.6726386
predicted
DarkChem Lite v0.1.0
[M+Na]+179.22795
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.22795
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 2D6
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Steroid hydroxylase activity
Specific Function
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic...
Gene Name
CYP2D6
Uniprot ID
P10635
Uniprot Name
Cytochrome P450 2D6
Molecular Weight
55768.94 Da
References
  1. Sternieri E, Coccia CP, Pinetti D, Guerzoni S, Ferrari A: Pharmacokinetics and interactions of headache medications, part II: prophylactic treatments. Expert Opin Drug Metab Toxicol. 2006 Dec;2(6):981-1007. doi: 10.1517/17425255.2.6.981 . [Article]
  2. Brodde OE, Kroemer HK: Drug-drug interactions of beta-adrenoceptor blockers. Arzneimittelforschung. 2003;53(12):814-22. [Article]
  3. Iwaki M, Niwa T, Bandoh S, Itoh M, Hirose H, Kawase A, Komura H: Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432. doi: 10.1016/j.dmpk.2016.08.007. Epub 2016 Sep 2. [Article]

Drug created at October 20, 2016 20:48 / Updated at June 12, 2020 16:53