9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
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Identification
- Generic Name
- 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
- DrugBank Accession Number
- DB07940
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 414.2827
Monoisotopic: 414.059292038 - Chemical Formula
- C20H19IN2
- 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 / Iodobenzenes / Aralkylamines / Aminopyridines and derivatives / Aryl iodides / Heteroaromatic compounds / Azacyclic compounds show 3 more
- Substituents
- 4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aralkylamine / Aromatic heteropolycyclic compound / Aryl halide / Aryl iodide / Azacycle show 16 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
- ZUCWQTWGZGIYPV-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
- IUPAC Name
- N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine
- SMILES
- IC1=CC=CC(CNC2=C3CCCCC3=NC3=C2C=CC=C3)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448167
- PubChem Substance
- 99444411
- ChemSpider
- 395055
- ZINC
- ZINC000006583635
- PDBe Ligand
- I40
- PDB Entries
- 6xyu
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 0.000587 mg/mL ALOGPS logP 5.91 ALOGPS logP 5.58 Chemaxon logS -5.8 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 105.21 m3·mol-1 Chemaxon Polarizability 39.44 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9125 Blood Brain Barrier + 0.9604 Caco-2 permeable - 0.646 P-glycoprotein substrate Non-substrate 0.5371 P-glycoprotein inhibitor I Non-inhibitor 0.523 P-glycoprotein inhibitor II Inhibitor 0.6041 Renal organic cation transporter Inhibitor 0.6695 CYP450 2C9 substrate Non-substrate 0.838 CYP450 2D6 substrate Non-substrate 0.6864 CYP450 3A4 substrate Non-substrate 0.632 CYP450 1A2 substrate Inhibitor 0.9376 CYP450 2C9 inhibitor Non-inhibitor 0.7684 CYP450 2D6 inhibitor Inhibitor 0.6595 CYP450 2C19 inhibitor Non-inhibitor 0.602 CYP450 3A4 inhibitor Non-inhibitor 0.5338 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7413 Ames test AMES toxic 0.6556 Carcinogenicity Non-carcinogens 0.9331 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.9291 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7787 hERG inhibition (predictor II) Inhibitor 0.6574
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-a67e6ecc1e46a32b3723 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-47e743bd4f37525abafb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03fr-0600900000-fb4bfa2d6ff0f8b085cc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-a67e6ecc1e46a32b3723 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-66a50c2916b179031016 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-6930200000-28422ebf3f0bb3d49704 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]- 196.16841 predictedDeepCCS 1.0 (2019) [M+H]+ 198.52644 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.61957 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
- 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 15, 2010 21:27 / Updated at June 12, 2020 16:52