(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
Identification
- Generic Name
- (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
- DrugBank Accession Number
- DB08498
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate (DB08498)
- Weight
- Average: 400.769
Monoisotopic: 400.046213865 - Chemical Formula
- C19H13ClN2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 / Phenylacetamides / Benzyloxycarbonyls / Aryl ketones / N-arylamides / Chlorobenzenes / Aryl chlorides / Vinylogous amides show 10 more
- Substituents
- 1,3-isoquinolinedione / 2,3-dihydroisoquinoline-1,4-dione / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Aryl ketone / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbonyl group 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
- OVSAMUIBGQSLDC-INIZCTEOSA-N
- InChI
- InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
- IUPAC Name
- (S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate
- SMILES
- [H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937155
- PubChem Substance
- 99444969
- ChemSpider
- 25058807
- ZINC
- ZINC000039127174
- PDBe Ligand
- RXC
- PDB Entries
- 3dej
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 0.0033 mg/mL ALOGPS logP 2.5 ALOGPS logP 2.61 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 5.51 Chemaxon pKa (Strongest Basic) -7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 118.64 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 99.14 m3·mol-1 Chemaxon Polarizability 37.07 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 + 0.9109 Blood Brain Barrier + 0.7556 Caco-2 permeable - 0.5338 P-glycoprotein substrate Non-substrate 0.558 P-glycoprotein inhibitor I Non-inhibitor 0.6172 P-glycoprotein inhibitor II Non-inhibitor 0.587 Renal organic cation transporter Non-inhibitor 0.9407 CYP450 2C9 substrate Non-substrate 0.7889 CYP450 2D6 substrate Non-substrate 0.8707 CYP450 3A4 substrate Substrate 0.5121 CYP450 1A2 substrate Non-inhibitor 0.5289 CYP450 2C9 inhibitor Non-inhibitor 0.7045 CYP450 2D6 inhibitor Non-inhibitor 0.879 CYP450 2C19 inhibitor Inhibitor 0.5238 CYP450 3A4 inhibitor Non-inhibitor 0.5541 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7426 Ames test Non AMES toxic 0.7593 Carcinogenicity Non-carcinogens 0.8509 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.0100 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9913 hERG inhibition (predictor II) Non-inhibitor 0.8577
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
- 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