Identification
- Generic Name
- 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE
- DrugBank Accession Number
- DB08159
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(5,11-DIOXO-5H-INDENO[1,2-C]ISOQUINOLIN-6(11H)-YL)BUTANOATE (DB08159)
- Weight
- Average: 333.3374
Monoisotopic: 333.100107973 - Chemical Formula
- C20H15NO4
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDNA topoisomerase 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.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
- Aryl ketones / Pyridinones / Benzenoids / Vinylogous amides / Heteroaromatic compounds / Lactams / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 3 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Isoquinolone show 12 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
- AHIJTWCJGCWHMT-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
- IUPAC Name
- 4-{5,11-dioxo-5H,6H,11H-indeno[1,2-c]isoquinolin-6-yl}butanoic acid
- SMILES
- OC(=O)CCCN1C2=C(C(=O)C3=CC=CC=C23)C2=CC=CC=C2C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288720
- PubChem Substance
- 99444630
- ChemSpider
- 4450820
- ChEMBL
- CHEMBL343336
- PDBe Ligand
- M38
- PDB Entries
- 1sc7
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 0.0192 mg/mL ALOGPS logP 2.79 ALOGPS logP 2.12 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.73 Chemaxon pKa (Strongest Basic) -5.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 74.68 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 93.31 m3·mol-1 Chemaxon Polarizability 34.84 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 + 0.882 Blood Brain Barrier + 0.7859 Caco-2 permeable - 0.6236 P-glycoprotein substrate Non-substrate 0.6258 P-glycoprotein inhibitor I Non-inhibitor 0.828 P-glycoprotein inhibitor II Non-inhibitor 0.8666 Renal organic cation transporter Non-inhibitor 0.622 CYP450 2C9 substrate Non-substrate 0.7626 CYP450 2D6 substrate Non-substrate 0.7654 CYP450 3A4 substrate Substrate 0.6442 CYP450 1A2 substrate Non-inhibitor 0.6772 CYP450 2C9 inhibitor Non-inhibitor 0.9209 CYP450 2D6 inhibitor Non-inhibitor 0.8885 CYP450 2C19 inhibitor Non-inhibitor 0.8777 CYP450 3A4 inhibitor Non-inhibitor 0.8783 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6602 Ames test Non AMES toxic 0.8446 Carcinogenicity Non-carcinogens 0.9629 Biodegradation Ready biodegradable 0.7033 Rat acute toxicity 2.0961 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9508 hERG inhibition (predictor II) Non-inhibitor 0.8279
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- Releases the supercoiling and torsional tension of DNA introduced during the DNA replication and transcription by transiently cleaving and rejoining one strand of the DNA duplex. Introduces a singl...
- Gene Name
- TOP1
- Uniprot ID
- P11387
- Uniprot Name
- DNA topoisomerase 1
- Molecular Weight
- 90725.19 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 21:28 / Updated at June 12, 2020 16:52