1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
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Identification
- Generic Name
- 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
- DrugBank Accession Number
- DB08555
- Background
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline is a solid. This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. This medication is known to target mitogen-activated protein kinase 10.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 350.638
Monoisotopic: 348.986904397 - Chemical Formula
- C16H13BrClNO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 10 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 dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Dihydroisoquinolines
- Sub Class
- Not Available
- Direct Parent
- Dihydroisoquinolines
- Alternative Parents
- Anisoles / Bromobenzenes / Alkyl aryl ethers / Aryl chlorides / Aryl bromides / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organochlorides show 2 more
- Substituents
- Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Bromobenzene / Dihydroisoquinoline 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
- IKGXHBGCVQTQBH-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
- IUPAC Name
- 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
- SMILES
- COC1=CC2=C(C=C1Cl)C(=NCC2)C1=CC=CC(Br)=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2waj
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 0.000539 mg/mL ALOGPS logP 5.32 ALOGPS logP 4.92 Chemaxon logS -5.8 ALOGPS pKa (Strongest Basic) 5.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 21.59 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 85.79 m3·mol-1 Chemaxon Polarizability 32.32 Å3 Chemaxon Number of Rings 3 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 + 0.9854 Caco-2 permeable + 0.6295 P-glycoprotein substrate Substrate 0.5698 P-glycoprotein inhibitor I Non-inhibitor 0.5733 P-glycoprotein inhibitor II Non-inhibitor 0.5885 Renal organic cation transporter Inhibitor 0.7739 CYP450 2C9 substrate Non-substrate 0.7521 CYP450 2D6 substrate Non-substrate 0.5662 CYP450 3A4 substrate Substrate 0.7221 CYP450 1A2 substrate Inhibitor 0.7505 CYP450 2C9 inhibitor Inhibitor 0.5879 CYP450 2D6 inhibitor Non-inhibitor 0.5536 CYP450 2C19 inhibitor Inhibitor 0.6754 CYP450 3A4 inhibitor Inhibitor 0.6788 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6573 Ames test Non AMES toxic 0.6106 Carcinogenicity Non-carcinogens 0.9203 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.5848 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.742 hERG inhibition (predictor II) Non-inhibitor 0.551
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0awi-0469000000-acce2b714e5181338f3d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-9d6c5a6b7b4c15d8cd45 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002b-8009000000-10356f069b4eec98198c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-9aa9f2f424a3bd1b2a2c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-4b264ce34125de3cddff Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00sm-0693000000-769af4cb7b257539371b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9000000000-585eb5fe76ef18041d03 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]- 168.07784 predictedDeepCCS 1.0 (2019) [M+H]+ 170.43584 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.52899 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMitogen-activated protein kinase 10
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Map kinase kinase activity
- Specific Function
- Serine/threonine-protein kinase involved in various processes such as neuronal proliferation, differentiation, migration and programmed cell death. Extracellular stimuli such as proinflammatory cyt...
- Gene Name
- MAPK10
- Uniprot ID
- P53779
- Uniprot Name
- Mitogen-activated protein kinase 10
- Molecular Weight
- 52585.015 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 21:32 / Updated at June 12, 2020 16:52