N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Star0
Identification
- Generic Name
- N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
- DrugBank Accession Number
- DB08499
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 427.3825
Monoisotopic: 427.117963528 - Chemical Formula
- C21H18FN3O6
- 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 UCaspase-3 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 1,4-isoquinolinediones. These are isoquinoline derivatives carrying a C=O group at positions 1 and 4, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoquinolines and derivatives
- Sub Class
- 1,4-isoquinolinediones
- Direct Parent
- 1,4-isoquinolinediones
- Alternative Parents
- 1,3-isoquinolinediones / Isoquinolones and derivatives / Tetrahydroisoquinolines / Anilides / Phenoxy compounds / Aryl ketones / Phenol ethers / N-arylamides / Alkyl aryl ethers / Fatty amides show 9 more
- Substituents
- 1,3-isoquinolinedione / 2,3-dihydroisoquinoline-1,4-dione / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Anilide / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Benzenoid show 26 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
- DQXBKUVWJSZHSI-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
- IUPAC Name
- N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
- SMILES
- FCCOC1=CC=CC(NC(=O)CCC(=O)NC2=CC=C3C(=O)NC(=O)C(=O)C3=C2)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24883488
- PubChem Substance
- 99444970
- ChemSpider
- 25058808
- ZINC
- ZINC000039127317
- PDBe Ligand
- RXD
- PDB Entries
- 3dek
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 0.0199 mg/mL ALOGPS logP 1.83 ALOGPS logP 1.09 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 5.64 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 130.67 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 109.35 m3·mol-1 Chemaxon Polarizability 41.68 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9661 Blood Brain Barrier + 0.7587 Caco-2 permeable - 0.62 P-glycoprotein substrate Substrate 0.5819 P-glycoprotein inhibitor I Inhibitor 0.5755 P-glycoprotein inhibitor II Inhibitor 0.5639 Renal organic cation transporter Non-inhibitor 0.8339 CYP450 2C9 substrate Non-substrate 0.8579 CYP450 2D6 substrate Non-substrate 0.77 CYP450 3A4 substrate Substrate 0.5374 CYP450 1A2 substrate Inhibitor 0.6277 CYP450 2C9 inhibitor Inhibitor 0.6178 CYP450 2D6 inhibitor Non-inhibitor 0.8789 CYP450 2C19 inhibitor Inhibitor 0.7309 CYP450 3A4 inhibitor Non-inhibitor 0.5076 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.714 Ames test Non AMES toxic 0.5733 Carcinogenicity Non-carcinogens 0.922 Biodegradation Not ready biodegradable 0.9917 Rat acute toxicity 2.2116 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9705 hERG inhibition (predictor II) Non-inhibitor 0.5134
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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCaspase-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipase a2 activator activity
- Specific Function
- Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
- Gene Name
- CASP3
- Uniprot ID
- P42574
- Uniprot Name
- Caspase-3
- Molecular Weight
- 31607.58 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