Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine
- DrugBank Accession Number
- DB04114
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Chloro-9-Ethyl-6,7,8,9,10,11-Hexahydro-7,11-Methanocycloocta[B]Quinolin-12-Amine (DB04114)
- Weight
- Average: 298.81
Monoisotopic: 298.123676325 - Chemical Formula
- C18H19ClN2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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. 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
- Chloroquinolines / 4-aminoquinolines / Aminopyridines and derivatives / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides show 1 more
- Substituents
- 4-aminoquinoline / Acridine / Amine / Aminopyridine / Aminoquinoline / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid show 11 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
- QTPHSDHUHXUYFE-NWDGAFQWSA-N
- InChI
- InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
- IUPAC Name
- (1S,13S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9,14-hexaen-3-amine
- SMILES
- [H][C@]12CC3=C(C(N)=C4C=CC(Cl)=CC4=N3)[C@]([H])(CC(CC)=C1)C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288588
- PubChem Substance
- 46507888
- ChemSpider
- 4450720
- ChEMBL
- CHEMBL483716
- ZINC
- ZINC000001663056
- PDBe Ligand
- HUX
- PDB Entries
- 1e66
Clinical Trials
- Clinical Trials
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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 0.00163 mg/mL ALOGPS logP 5.02 ALOGPS logP 4.11 Chemaxon logS -5.3 ALOGPS pKa (Strongest Basic) 8.07 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.91 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 88.44 m3·mol-1 Chemaxon Polarizability 32.9 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 + 0.9948 Blood Brain Barrier + 0.9217 Caco-2 permeable + 0.5599 P-glycoprotein substrate Substrate 0.5774 P-glycoprotein inhibitor I Non-inhibitor 0.6437 P-glycoprotein inhibitor II Non-inhibitor 0.7523 Renal organic cation transporter Non-inhibitor 0.5976 CYP450 2C9 substrate Non-substrate 0.8266 CYP450 2D6 substrate Non-substrate 0.8007 CYP450 3A4 substrate Non-substrate 0.5398 CYP450 1A2 substrate Inhibitor 0.8529 CYP450 2C9 inhibitor Non-inhibitor 0.551 CYP450 2D6 inhibitor Non-inhibitor 0.558 CYP450 2C19 inhibitor Non-inhibitor 0.5357 CYP450 3A4 inhibitor Non-inhibitor 0.5634 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9385 Ames test AMES toxic 0.7759 Carcinogenicity Non-carcinogens 0.8087 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9051 hERG inhibition (predictor II) Non-inhibitor 0.7535
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1090000000-b17942a85d772bafb6aa Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-6a7ac2a8b7fea85554aa Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-9060000000-b96d249e02a59bd8f2a8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-6a7ac2a8b7fea85554aa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-003r-0490000000-1f6fd3ab9e6d6def9fad Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-dc11ba476e9f85131858 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]- 171.30898 predictedDeepCCS 1.0 (2019) [M+H]+ 173.81963 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.39561 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
- Specific Function
- acetylcholine binding
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52