1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
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Identification
- Generic Name
- 1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE
- DrugBank Accession Number
- DB08213
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 400.448
Monoisotopic: 400.10929245 - Chemical Formula
- C20H20N2O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Not Available
- Direct Parent
- Indoles and derivatives
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Aryl ketones / Alkyl aryl ethers / Organosulfonamides / Vinylogous amides / Tertiary carboxylic acid amides / Sulfonyls / Pyrrolidines / Lactams show 5 more
- Substituents
- Alkyl aryl ether / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Ether / Hydrocarbon derivative show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide (CHEBI:44274)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PFAYCUAUBOGVDX-AWEZNQCLSA-N
- InChI
- InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
- IUPAC Name
- 1-methyl-5-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3-dihydro-1H-indole-2,3-dione
- SMILES
- [H][C@@]1(COC2=CC=CC=C2)CCCN1S(=O)(=O)C1=CC2=C(C=C1)N(C)C(=O)C2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288850
- PubChem Substance
- 99444684
- ChemSpider
- 4450922
- BindingDB
- 10320
- ChEMBL
- CHEMBL293034
- ZINC
- ZINC000003870526
- PDBe Ligand
- MSI
- PDB Entries
- 1gfw
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 0.0535 mg/mL ALOGPS logP 1.89 ALOGPS logP 1.98 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 83.99 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 103.31 m3·mol-1 Chemaxon Polarizability 39.4 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 + 0.9964 Blood Brain Barrier + 0.8889 Caco-2 permeable - 0.6298 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Inhibitor 0.6505 P-glycoprotein inhibitor II Inhibitor 0.9391 Renal organic cation transporter Non-inhibitor 0.5607 CYP450 2C9 substrate Non-substrate 0.5977 CYP450 2D6 substrate Non-substrate 0.7414 CYP450 3A4 substrate Substrate 0.6373 CYP450 1A2 substrate Non-inhibitor 0.6922 CYP450 2C9 inhibitor Inhibitor 0.8763 CYP450 2D6 inhibitor Non-inhibitor 0.878 CYP450 2C19 inhibitor Inhibitor 0.8451 CYP450 3A4 inhibitor Inhibitor 0.8792 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7521 Ames test Non AMES toxic 0.5906 Carcinogenicity Non-carcinogens 0.7355 Biodegradation Not ready biodegradable 0.9612 Rat acute toxicity 2.4657 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8868 hERG inhibition (predictor II) Inhibitor 0.6824
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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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 21:29 / Updated at June 12, 2020 16:52