Identification
- Generic Name
- 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
- DrugBank Accession Number
- DB07096
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE (DB07096)
- Weight
- Average: 212.2041
Monoisotopic: 212.05857751 - Chemical Formula
- C12H8N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPoly [ADP-ribose] polymerase 1 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 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 / N-unsubstituted carboxylic acid imides / Amino acids and derivatives / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Hydrocarbon derivative / Isoquinolone
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dicarboximide, benzoisoquinoline (CHEBI:40071)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S529AR2S8B
- CAS number
- Not Available
- InChI Key
- SSMIFVHARFVINF-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
- IUPAC Name
- 8-amino-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
- SMILES
- NC1=CC=C2C(=O)NC(=O)C3=CC=CC1=C23
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1720
- PubChem Substance
- 99443567
- ChemSpider
- 1657
- BindingDB
- 27498
- ChEBI
- 40071
- ChEMBL
- CHEMBL338790
- ZINC
- ZINC000000008558
- PDBe Ligand
- 4AN
- PDB Entries
- 2pax
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 0.397 mg/mL ALOGPS logP 1.19 ALOGPS logP 0.85 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.01 Chemaxon pKa (Strongest Basic) 2.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 60.47 m3·mol-1 Chemaxon Polarizability 20.78 Å3 Chemaxon Number of Rings 3 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 + 0.9765 Blood Brain Barrier + 0.9932 Caco-2 permeable + 0.5979 P-glycoprotein substrate Non-substrate 0.7282 P-glycoprotein inhibitor I Non-inhibitor 0.9645 P-glycoprotein inhibitor II Non-inhibitor 0.9576 Renal organic cation transporter Non-inhibitor 0.8911 CYP450 2C9 substrate Non-substrate 0.8816 CYP450 2D6 substrate Non-substrate 0.8028 CYP450 3A4 substrate Non-substrate 0.6476 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9451 CYP450 3A4 inhibitor Non-inhibitor 0.6786 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8457 Ames test Non AMES toxic 0.7986 Carcinogenicity Non-carcinogens 0.8999 Biodegradation Not ready biodegradable 0.9713 Rat acute toxicity 2.0369 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9857 hERG inhibition (predictor II) Non-inhibitor 0.8822
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03xr-2950000000-f6cd0084524b7da3ffa3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-4c2209b5939d436ad41a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-0c79c2c498bc1dce442f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-071a42943c8c1757a13d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1090000000-a72d3acdf193839019ff Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0910000000-6d30cd97d828c6c066b6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9050000000-ef2cad526526a7bdafcf 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]- 149.4136826 predictedDarkChem Lite v0.1.0 [M-H]- 145.18405 predictedDeepCCS 1.0 (2019) [M+H]+ 149.8952826 predictedDarkChem Lite v0.1.0 [M+H]+ 147.56258 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.3141826 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.72412 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This ...
- Gene Name
- PARP1
- Uniprot ID
- P09874
- Uniprot Name
- Poly [ADP-ribose] polymerase 1
- Molecular Weight
- 113082.945 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 21:18 / Updated at June 12, 2020 16:52