Identification
- Generic Name
- 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile
- DrugBank Accession Number
- DB07511
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile (DB07511)
- Weight
- Average: 262.2628
Monoisotopic: 262.074227574 - Chemical Formula
- C16H10N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase Not Available Lactobacillus casei - 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 phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Isoindoles and derivatives
- Sub Class
- Isoindolines
- Direct Parent
- Phthalimides
- Alternative Parents
- Isoindoles / Benzonitriles / N-substituted carboxylic acid imides / Nitriles / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzonitrile / Carbonitrile / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Hydrocarbon derivative / Isoindole
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MVYDBJXCIFMINH-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
- IUPAC Name
- 4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile
- SMILES
- CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=C(C=C1)C#N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25113145
- PubChem Substance
- 99443982
- ChemSpider
- 25056677
- BindingDB
- 50350124
- ChEMBL
- CHEMBL1231557
- ZINC
- ZINC000039046719
- PDBe Ligand
- C16
- PDB Entries
- 3bnz
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 0.0269 mg/mL ALOGPS logP 1.88 ALOGPS logP 2.94 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) -1.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 61.17 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 74.75 m3·mol-1 Chemaxon Polarizability 27.34 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 + 1.0 Blood Brain Barrier + 0.9971 Caco-2 permeable + 0.7001 P-glycoprotein substrate Non-substrate 0.7979 P-glycoprotein inhibitor I Non-inhibitor 0.5506 P-glycoprotein inhibitor II Inhibitor 0.7138 Renal organic cation transporter Non-inhibitor 0.8436 CYP450 2C9 substrate Non-substrate 0.6835 CYP450 2D6 substrate Non-substrate 0.8619 CYP450 3A4 substrate Substrate 0.5341 CYP450 1A2 substrate Non-inhibitor 0.856 CYP450 2C9 inhibitor Non-inhibitor 0.8282 CYP450 2D6 inhibitor Non-inhibitor 0.9447 CYP450 2C19 inhibitor Non-inhibitor 0.5702 CYP450 3A4 inhibitor Non-inhibitor 0.7009 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5836 Ames test Non AMES toxic 0.6575 Carcinogenicity Non-carcinogens 0.8478 Biodegradation Not ready biodegradable 0.9758 Rat acute toxicity 2.3923 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9844 hERG inhibition (predictor II) Non-inhibitor 0.7602
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
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis.
- Gene Name
- thyA
- Uniprot ID
- P00469
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 36579.235 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 21:23 / Updated at June 12, 2020 16:52