Identification
- Generic Name
- (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM
- DrugBank Accession Number
- DB04617
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (9S)-9-[(8-AMMONIOOCTYL)AMINO]-1,2,3,4,9,10-HEXAHYDROACRIDINIUM (DB04617)
- Weight
- Average: 327.5068
Monoisotopic: 327.267448071 - Chemical Formula
- C21H33N3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAcetylcholinesterase Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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 acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Benzoquinolines
- Direct Parent
- Acridines
- Alternative Parents
- 4-aminoquinolines / Secondary alkylarylamines / Aminopyridines and derivatives / Pyridinium derivatives / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- 4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative show 10 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
- LFBAUYQQFKFFCF-UHFFFAOYSA-P
- InChI
- InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2
- IUPAC Name
- 9-[(8-azaniumyloctyl)amino]-1,2,3,4-tetrahydroacridin-10-ium
- SMILES
- [NH3+]CCCCCCCCNC1=C2CCCCC2=[NH+]C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ut6
Clinical Trials
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
Property Value Source Water Solubility 1.95e-06 mg/mL ALOGPS logP 1.14 ALOGPS logP 4.49 Chemaxon logS -8.3 ALOGPS pKa (Strongest Basic) 10.23 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 53.81 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 116.15 m3·mol-1 Chemaxon Polarizability 41.7 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5124 Blood Brain Barrier + 0.8855 Caco-2 permeable - 0.8022 P-glycoprotein substrate Substrate 0.6403 P-glycoprotein inhibitor I Non-inhibitor 0.7997 P-glycoprotein inhibitor II Inhibitor 0.7065 Renal organic cation transporter Inhibitor 0.5997 CYP450 2C9 substrate Non-substrate 0.8269 CYP450 2D6 substrate Non-substrate 0.6571 CYP450 3A4 substrate Non-substrate 0.7205 CYP450 1A2 substrate Inhibitor 0.8279 CYP450 2C9 inhibitor Non-inhibitor 0.8841 CYP450 2D6 inhibitor Inhibitor 0.5127 CYP450 2C19 inhibitor Non-inhibitor 0.862 CYP450 3A4 inhibitor Non-inhibitor 0.868 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5979 Ames test AMES toxic 0.5437 Carcinogenicity Non-carcinogens 0.9112 Biodegradation Not ready biodegradable 0.9597 Rat acute toxicity 2.8476 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7834 hERG inhibition (predictor II) Inhibitor 0.8396
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine hydrolase activity
- Specific Function
- Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.
- Gene Name
- ACHE
- Uniprot ID
- P22303
- Uniprot Name
- Acetylcholinesterase
- Molecular Weight
- 67795.525 Da
References
- 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 11, 2007 17:49 / Updated at June 12, 2020 16:52