8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine
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Identification
- Generic Name
- 8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine
- DrugBank Accession Number
- DB04273
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 216.107
Monoisotopic: 215.026854771 - Chemical Formula
- C10H11Cl2N
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhenylethanolamine N-methyltransferase 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 benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzazepines
- Sub Class
- Not Available
- Direct Parent
- Benzazepines
- Alternative Parents
- Azepines / Aralkylamines / Benzenoids / Aryl chlorides / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azepine / Benzazepine / Benzenoid / Hydrocarbon derivative
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2K2UE2I8AY
- CAS number
- Not Available
- InChI Key
- IADAQXMUWITWNG-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
- IUPAC Name
- 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
- SMILES
- ClC1=CC=C2CCCNCC2=C1Cl
References
- General References
- Not Available
- External Links
- PDB Entries
- 1n7i
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 0.0515 mg/mL ALOGPS logP 3.02 ALOGPS logP 3.22 Chemaxon logS -3.6 ALOGPS pKa (Strongest Basic) 8.55 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 12.03 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 56.83 m3·mol-1 Chemaxon Polarizability 21.69 Å3 Chemaxon Number of Rings 2 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 + 1.0 Blood Brain Barrier + 0.9783 Caco-2 permeable + 0.63 P-glycoprotein substrate Substrate 0.6538 P-glycoprotein inhibitor I Non-inhibitor 0.6921 P-glycoprotein inhibitor II Non-inhibitor 0.9283 Renal organic cation transporter Inhibitor 0.6049 CYP450 2C9 substrate Non-substrate 0.8645 CYP450 2D6 substrate Non-substrate 0.6254 CYP450 3A4 substrate Non-substrate 0.6 CYP450 1A2 substrate Inhibitor 0.6923 CYP450 2C9 inhibitor Non-inhibitor 0.7931 CYP450 2D6 inhibitor Inhibitor 0.6629 CYP450 2C19 inhibitor Non-inhibitor 0.7539 CYP450 3A4 inhibitor Non-inhibitor 0.791 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7946 Ames test Non AMES toxic 0.7384 Carcinogenicity Non-carcinogens 0.9167 Biodegradation Not ready biodegradable 0.9231 Rat acute toxicity 2.9617 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5245 hERG inhibition (predictor II) Inhibitor 0.5318
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00kr-0920000000-5182fb22fc97225bb3c5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-7435523b847cb5822904 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-31fc87a5b67252ce55c2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-33008c5461c264f5adbf Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1390000000-31db8094559d41b623a9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052u-1900000000-0f826d2e5ada2b0d8a8f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-a4acbdc60028096e9154 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]- 138.85902 predictedDeepCCS 1.0 (2019) [M+H]+ 141.61467 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.64198 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPhenylethanolamine N-methyltransferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phenylethanolamine n-methyltransferase activity
- Specific Function
- Converts noradrenaline to adrenaline.
- Gene Name
- PNMT
- Uniprot ID
- P11086
- Uniprot Name
- Phenylethanolamine N-methyltransferase
- Molecular Weight
- 30854.745 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