2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE
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Identification
- Generic Name
- 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE
- DrugBank Accession Number
- DB08701
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 411.249
Monoisotopic: 410.026605003 - Chemical Formula
- C20H15BrN2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) UGenome polyprotein Not Available - 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 isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- Isoquinolones and derivatives
- Direct Parent
- Isoquinolones and derivatives
- Alternative Parents
- Naphthalenes / Secondary alkylarylamines / Bromobenzenes / N-substituted carboxylic acid imides / Aryl bromides / Amino acids and derivatives / 1,2-aminoalcohols / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 3 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Alkanolamine / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid show 20 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
- JZCUVYNOSDWORZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
- IUPAC Name
- 3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
- SMILES
- OCCNC1=CC=C2C(=O)N(C(=O)C3=CC=CC1=C23)C1=CC(Br)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4177750
- PubChem Substance
- 99445172
- ChemSpider
- 3388919
- BindingDB
- 35553
- ChEMBL
- CHEMBL559638
- ZINC
- ZINC000003087488
- PDBe Ligand
- VGI
- PDB Entries
- 2who / 3hvo
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 0.0114 mg/mL ALOGPS logP 3.5 ALOGPS logP 3.12 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 15.59 Chemaxon pKa (Strongest Basic) 2.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.64 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 104.55 m3·mol-1 Chemaxon Polarizability 39.52 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9222 Blood Brain Barrier + 0.6771 Caco-2 permeable - 0.6571 P-glycoprotein substrate Substrate 0.6012 P-glycoprotein inhibitor I Non-inhibitor 0.802 P-glycoprotein inhibitor II Non-inhibitor 0.5325 Renal organic cation transporter Non-inhibitor 0.8213 CYP450 2C9 substrate Non-substrate 0.8276 CYP450 2D6 substrate Non-substrate 0.7982 CYP450 3A4 substrate Non-substrate 0.5685 CYP450 1A2 substrate Inhibitor 0.605 CYP450 2C9 inhibitor Non-inhibitor 0.585 CYP450 2D6 inhibitor Non-inhibitor 0.7781 CYP450 2C19 inhibitor Non-inhibitor 0.7487 CYP450 3A4 inhibitor Non-inhibitor 0.5243 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5697 Ames test Non AMES toxic 0.7409 Carcinogenicity Non-carcinogens 0.8256 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3638 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9492 hERG inhibition (predictor II) Inhibitor 0.7053
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-85832020c04b8d98d7b7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-0007900000-fe825e15e93f64e4c4a3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0001900000-0c9746f96ace84ef3ea9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004l-3009100000-4b5a2926ef1dbc2074c4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-025c-0697000000-6122b617099980264461 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-9125000000-c5e45206b7037767c73c 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]- 182.89597 predictedDeepCCS 1.0 (2019) [M+H]+ 185.25395 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.38759 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 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]
2. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26661
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 330178.68 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 21:34 / Updated at June 12, 2020 16:52