Identification
- Generic Name
- TACRINE(8)-4-AMINOQUINOLINE
- DrugBank Accession Number
- DB04616
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for TACRINE(8)-4-AMINOQUINOLINE (DB04616)
- Weight
- Average: 452.6336
Monoisotopic: 452.293997172 - Chemical Formula
- C30H36N4
- 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 / Benzenoids / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / 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
- UNVOAAWEEGAXTN-UHFFFAOYSA-N
- InChI
- InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
- IUPAC Name
- N1-(quinolin-4-yl)-N8-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine
- SMILES
- C(CCCCNC1=C2CCCCC2=NC2=CC=CC=C12)CCCNC1=CC=NC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656986
- PubChem Substance
- 46507704
- ChemSpider
- 571218
- BindingDB
- 9441
- ChEMBL
- CHEMBL1082738
- ZINC
- ZINC000012504439
- PDBe Ligand
- A8B
- PDB Entries
- 1odc
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 0.000597 mg/mL ALOGPS logP 7.38 ALOGPS logP 6.72 Chemaxon logS -5.9 ALOGPS pKa (Strongest Basic) 8.97 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.84 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 143.35 m3·mol-1 Chemaxon Polarizability 54.49 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9552 Blood Brain Barrier + 0.9319 Caco-2 permeable - 0.8957 P-glycoprotein substrate Substrate 0.6303 P-glycoprotein inhibitor I Non-inhibitor 0.6372 P-glycoprotein inhibitor II Non-inhibitor 0.5308 Renal organic cation transporter Inhibitor 0.6409 CYP450 2C9 substrate Non-substrate 0.8579 CYP450 2D6 substrate Non-substrate 0.5913 CYP450 3A4 substrate Non-substrate 0.7422 CYP450 1A2 substrate Inhibitor 0.8663 CYP450 2C9 inhibitor Non-inhibitor 0.9051 CYP450 2D6 inhibitor Inhibitor 0.6026 CYP450 2C19 inhibitor Non-inhibitor 0.8843 CYP450 3A4 inhibitor Non-inhibitor 0.8454 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.644 Ames test Non AMES toxic 0.566 Carcinogenicity Non-carcinogens 0.9235 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 2.9344 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.823 hERG inhibition (predictor II) Inhibitor 0.7798
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