N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea
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Identification
- Generic Name
- N'-(Pyrrolidino[2,1-B]Isoindolin-4-On-8-Yl)-N-(Pyridin-2-Yl)Urea
- DrugBank Accession Number
- DB04186
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.3345
Monoisotopic: 308.127325776 - Chemical Formula
- C17H16N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclin-dependent kinase 2 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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoindoles and derivatives
- Sub Class
- Isoindolines
- Direct Parent
- Isoindolones
- Alternative Parents
- Pyridines and derivatives / Imidolactams / Benzenoids / Tertiary carboxylic acid amides / Pyrrolidines / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam 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
- KLVYMYQTRZCMLE-CYBMUJFWSA-N
- InChI
- InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
- IUPAC Name
- 3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-(pyridin-2-yl)urea
- SMILES
- [H][C@]12CCCN1C(=O)C1=C2C(NC(=O)NC2=CC=CC=N2)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445840
- PubChem Substance
- 46509146
- ChemSpider
- 393356
- BindingDB
- 6619
- ChEMBL
- CHEMBL141247
- ZINC
- ZINC000003591058
- PDBe Ligand
- 1PU
- PDB Entries
- 1gih / 1gii
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 0.101 mg/mL ALOGPS logP 1.55 ALOGPS logP 2.01 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 10.85 Chemaxon pKa (Strongest Basic) 3.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 88.85 m3·mol-1 Chemaxon Polarizability 30.98 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 + 0.9817 Blood Brain Barrier + 0.9891 Caco-2 permeable - 0.5638 P-glycoprotein substrate Non-substrate 0.5393 P-glycoprotein inhibitor I Non-inhibitor 0.572 P-glycoprotein inhibitor II Non-inhibitor 0.5563 Renal organic cation transporter Non-inhibitor 0.5186 CYP450 2C9 substrate Non-substrate 0.6865 CYP450 2D6 substrate Non-substrate 0.7591 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.5351 CYP450 2C9 inhibitor Non-inhibitor 0.8303 CYP450 2D6 inhibitor Non-inhibitor 0.9039 CYP450 2C19 inhibitor Non-inhibitor 0.661 CYP450 3A4 inhibitor Non-inhibitor 0.9202 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5998 Ames test AMES toxic 0.5228 Carcinogenicity Non-carcinogens 0.9511 Biodegradation Not ready biodegradable 0.9661 Rat acute toxicity 2.4617 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8927 hERG inhibition (predictor II) Non-inhibitor 0.593
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-0639000000-861353818aae414d7783 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0920000000-5321761a70fbde3de984 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-8931000000-346be146818dbf9bacdc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1902000000-aa8718827f4b3b376db3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05i0-4940000000-595370f47ba7bf12846d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-002o-9510000000-6694336dbd6fabbd19d3 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]- 167.15114 predictedDeepCCS 1.0 (2019) [M+H]+ 169.50911 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.99678 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52