Identification
- Generic Name
- (S)-tacrine(10)-hupyridone
- DrugBank Accession Number
- DB04615
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (S)-tacrine(10)-hupyridone (DB04615)
- Weight
- Average: 500.718
Monoisotopic: 500.35151205 - Chemical Formula
- C32H44N4O
- 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
- Quinolones and derivatives / 4-aminoquinolines / Secondary alkylarylamines / Pyridinones / Aralkylamines / Aminopyridines and derivatives / Benzenoids / Heteroaromatic compounds / Lactams / Dialkylamines show 5 more
- Substituents
- 4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound show 14 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
- ROTFGKJJMRTWBD-MHZLTWQESA-N
- InChI
- InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1
- IUPAC Name
- (5S)-5-({10-[(1,2,3,4-tetrahydroacridin-9-yl)amino]decyl}amino)-1,2,5,6,7,8-hexahydroquinolin-2-one
- SMILES
- O=C1NC2=C(C=C1)[C@H](CCC2)NCCCCCCCCCCNC1=C2CCCCC2=NC2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326967
- PubChem Substance
- 46504905
- ChemSpider
- 4484243
- ZINC
- ZINC000012504438
- PDBe Ligand
- A2E
- PDB Entries
- 1zgc
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 0.000751 mg/mL ALOGPS logP 6.89 ALOGPS logP 5.88 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 11.33 Chemaxon pKa (Strongest Basic) 9.94 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 66.05 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 155.8 m3·mol-1 Chemaxon Polarizability 60.16 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 + 0.9355 Blood Brain Barrier + 0.9589 Caco-2 permeable - 0.6685 P-glycoprotein substrate Substrate 0.6371 P-glycoprotein inhibitor I Non-inhibitor 0.569 P-glycoprotein inhibitor II Non-inhibitor 0.5542 Renal organic cation transporter Non-inhibitor 0.5322 CYP450 2C9 substrate Non-substrate 0.8139 CYP450 2D6 substrate Non-substrate 0.6529 CYP450 3A4 substrate Non-substrate 0.5157 CYP450 1A2 substrate Inhibitor 0.6649 CYP450 2C9 inhibitor Non-inhibitor 0.8487 CYP450 2D6 inhibitor Non-inhibitor 0.6734 CYP450 2C19 inhibitor Non-inhibitor 0.5783 CYP450 3A4 inhibitor Non-inhibitor 0.8148 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7379 Ames test Non AMES toxic 0.5356 Carcinogenicity Non-carcinogens 0.9415 Biodegradation Not ready biodegradable 0.9941 Rat acute toxicity 2.3518 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9148 hERG inhibition (predictor II) Inhibitor 0.8181
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