5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
Identification
- Generic Name
- 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
- DrugBank Accession Number
- DB07180
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide (DB07180)
- Weight
- Average: 329.781
Monoisotopic: 329.093104478 - Chemical Formula
- C17H16ClN3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Nek2 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.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 indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolines
- Direct Parent
- Indolines
- Alternative Parents
- Pyrrole carboxamides / Substituted pyrroles / Benzenoids / Aryl chlorides / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Dihydroindole / Heteroaromatic compound show 16 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
- FIRPCWHHIWFKCD-GHXNOFRVSA-N
- InChI
- InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
- IUPAC Name
- 5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide
- SMILES
- [H]N(C)C(=O)C1=C(C)N([H])C(\C=C2/C(=O)N([H])C3=C2C=C(Cl)C=C3)=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11840911
- PubChem Substance
- 99443651
- ChemSpider
- 10015416
- ZINC
- ZINC000033295966
- PDBe Ligand
- 5Z5
- PDB Entries
- 2jav
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 0.022 mg/mL ALOGPS logP 2.67 ALOGPS logP 2.66 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 11.27 Chemaxon pKa (Strongest Basic) -0.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.99 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 93.34 m3·mol-1 Chemaxon Polarizability 35.24 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 + 0.9914 Blood Brain Barrier + 0.9112 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.7009 P-glycoprotein inhibitor I Non-inhibitor 0.6986 P-glycoprotein inhibitor II Non-inhibitor 0.8482 Renal organic cation transporter Non-inhibitor 0.8781 CYP450 2C9 substrate Non-substrate 0.8281 CYP450 2D6 substrate Non-substrate 0.8511 CYP450 3A4 substrate Substrate 0.6132 CYP450 1A2 substrate Inhibitor 0.8345 CYP450 2C9 inhibitor Inhibitor 0.6034 CYP450 2D6 inhibitor Non-inhibitor 0.7337 CYP450 2C19 inhibitor Non-inhibitor 0.5717 CYP450 3A4 inhibitor Inhibitor 0.6013 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7149 Ames test Non AMES toxic 0.562 Carcinogenicity Non-carcinogens 0.8799 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3270 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9719 hERG inhibition (predictor II) Non-inhibitor 0.7245
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Protein kinase which is involved in the control of centrosome separation and bipolar spindle formation in mitotic cells and chromatin condensation in meiotic cells. Regulates centrosome separation ...
- Gene Name
- NEK2
- Uniprot ID
- P51955
- Uniprot Name
- Serine/threonine-protein kinase Nek2
- Molecular Weight
- 51762.93 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