9-N-Phenylmethylamino-Tacrine
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Identification
- Generic Name
- 9-N-Phenylmethylamino-Tacrine
- DrugBank Accession Number
- DB03672
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 288.3862
Monoisotopic: 288.16264865 - Chemical Formula
- C20H20N2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCholinesterase 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. View sample adverse effects data in our new Data Library!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 / Phenylmethylamines / Benzylamines / Secondary alkylarylamines / Aralkylamines / Aminopyridines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- 4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzylamine
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JYJAEHAURXXPSD-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)
- IUPAC Name
- N-benzyl-1,2,3,4-tetrahydroacridin-9-amine
- SMILES
- C(NC1=C2C=CC=CC2=NC2=C1CCCC2)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1933
- PubChem Substance
- 46508414
- ChemSpider
- 1857
- BindingDB
- 199182
- ChEMBL
- CHEMBL215344
- ZINC
- ZINC000003871299
- PDBe Ligand
- 760
- PDB Entries
- 6xyy
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 0.00109 mg/mL ALOGPS logP 5.2 ALOGPS logP 4.65 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 8.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 24.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 91.84 m3·mol-1 Chemaxon Polarizability 33.86 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9804 Blood Brain Barrier + 0.9776 Caco-2 permeable - 0.7058 P-glycoprotein substrate Non-substrate 0.5363 P-glycoprotein inhibitor I Non-inhibitor 0.7192 P-glycoprotein inhibitor II Inhibitor 0.5821 Renal organic cation transporter Inhibitor 0.6965 CYP450 2C9 substrate Non-substrate 0.8191 CYP450 2D6 substrate Non-substrate 0.6229 CYP450 3A4 substrate Non-substrate 0.6898 CYP450 1A2 substrate Inhibitor 0.9534 CYP450 2C9 inhibitor Non-inhibitor 0.782 CYP450 2D6 inhibitor Inhibitor 0.6709 CYP450 2C19 inhibitor Non-inhibitor 0.6319 CYP450 3A4 inhibitor Non-inhibitor 0.5153 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7137 Ames test AMES toxic 0.6851 Carcinogenicity Non-carcinogens 0.9369 Biodegradation Not ready biodegradable 0.9806 Rat acute toxicity 3.0127 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7997 hERG inhibition (predictor II) Inhibitor 0.6303
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-a1052d9ea553dc97deba Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-c4cc454f072e22e0633d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-e43caec30695de1e765c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-0980000000-e9420bae4f18e434a136 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ou-9300000000-055e5877419153ccc2fb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-2940000000-d44165d7ebb7a0b98188 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.09721 predictedDeepCCS 1.0 (2019) [M+H]+ 167.45522 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.54837 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCholinesterase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
- Gene Name
- BCHE
- Uniprot ID
- P06276
- Uniprot Name
- Cholinesterase
- Molecular Weight
- 68417.575 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52