4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
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Identification
- Generic Name
- 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
- DrugBank Accession Number
- DB07257
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 354.787
Monoisotopic: 354.077120063 - Chemical Formula
- C19H15ClN2O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UWee1-like protein kinase 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 pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting 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
- Pyrroloindoles
- Direct Parent
- Pyrroloindoles
- Alternative Parents
- Phthalimides / N-alkylindoles / 3-alkylindoles / Chlorobenzenes / N-methylpyrroles / Aryl chlorides / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols show 5 more
- Substituents
- 3-alkylindole / Alcohol / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted show 24 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
- WHMQZCPGFZBLBG-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
- IUPAC Name
- 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-1H,2H,3H,6H-pyrrolo[3,4-e]indole-1,3-dione
- SMILES
- CN1C=C(CCO)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11602832
- PubChem Substance
- 99443728
- ChemSpider
- 9777588
- ZINC
- ZINC000035906657
- PDBe Ligand
- 809
- PDB Entries
- 3cr0
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 0.0168 mg/mL ALOGPS logP 3.06 ALOGPS logP 2.79 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 8.06 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.33 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 96.81 m3·mol-1 Chemaxon Polarizability 36.26 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 + 0.9965 Blood Brain Barrier + 0.914 Caco-2 permeable - 0.5539 P-glycoprotein substrate Non-substrate 0.5959 P-glycoprotein inhibitor I Non-inhibitor 0.9664 P-glycoprotein inhibitor II Non-inhibitor 0.5708 Renal organic cation transporter Non-inhibitor 0.7915 CYP450 2C9 substrate Non-substrate 0.7364 CYP450 2D6 substrate Non-substrate 0.8275 CYP450 3A4 substrate Substrate 0.5184 CYP450 1A2 substrate Inhibitor 0.5063 CYP450 2C9 inhibitor Non-inhibitor 0.5271 CYP450 2D6 inhibitor Non-inhibitor 0.842 CYP450 2C19 inhibitor Non-inhibitor 0.7475 CYP450 3A4 inhibitor Inhibitor 0.6041 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6233 Ames test Non AMES toxic 0.7583 Carcinogenicity Non-carcinogens 0.8034 Biodegradation Not ready biodegradable 0.9972 Rat acute toxicity 2.5274 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9759 hERG inhibition (predictor II) Inhibitor 0.637
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-0cdcf88a6d724367d1ad Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uei-3009000000-29277913cac0725db5c6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-265064782aa748cf55c5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f89-6019000000-e8f24f634c9424b64802 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9041000000-7047934e58040fbc9ae2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-0029000000-833ba50cbb258b1e917e 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]- 177.63948 predictedDeepCCS 1.0 (2019) [M+H]+ 179.99748 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.61154 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsWee1-like protein kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Acts as a negative regulator of entry into mitosis (G2 to M transition) by protecting the nucleus from cytoplasmically activated cyclin B1-complexed CDK1 before the onset of mitosis by mediating ph...
- Gene Name
- WEE1
- Uniprot ID
- P30291
- Uniprot Name
- Wee1-like protein kinase
- Molecular Weight
- 71596.655 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 21:19 / Updated at June 12, 2020 16:52