2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

Identification

Name
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
Accession Number
DB06860
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 272.686
Monoisotopic: 272.035255249
Chemical Formula
C14H9ClN2O2
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot AvailableLactobacillus 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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 / 2-halopyridines / N-substituted carboxylic acid imides / Benzenoids / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 3 more
Substituents
2-halopyridine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-substituted / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YDJMWNHJNJVVMM-UHFFFAOYSA-N
InChI
InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
IUPAC Name
2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione
SMILES
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=NC(Cl)=C1

References

General References
Not Available
PubChem Compound
25134265
PubChem Substance
99443331
ChemSpider
25057401
BindingDB
50350123
ChEMBL
CHEMBL1229651
ZINC
ZINC000039047805
PDBe Ligand
14C
PDB Entries
3c06 / 3c0a

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.737 mg/mLALOGPS
logP1.92ALOGPS
logP2.7ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-0.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.27 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.74 m3·mol-1ChemAxon
Polarizability26.76 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9919
Caco-2 permeable+0.6462
P-glycoprotein substrateNon-substrate0.8187
P-glycoprotein inhibitor INon-inhibitor0.631
P-glycoprotein inhibitor IIInhibitor0.5912
Renal organic cation transporterNon-inhibitor0.8011
CYP450 2C9 substrateNon-substrate0.7249
CYP450 2D6 substrateNon-substrate0.8848
CYP450 3A4 substrateSubstrate0.6292
CYP450 1A2 substrateNon-inhibitor0.8498
CYP450 2C9 inhibitorNon-inhibitor0.6943
CYP450 2D6 inhibitorNon-inhibitor0.8925
CYP450 2C19 inhibitorInhibitor0.5462
CYP450 3A4 inhibitorNon-inhibitor0.5834
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7044
Ames testNon AMES toxic0.7463
CarcinogenicityNon-carcinogens0.8335
BiodegradationNot ready biodegradable0.9971
Rat acute toxicity2.1753 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9857
hERG inhibition (predictor II)Non-inhibitor0.7037
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Details
1. Thymidylate synthase
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on June 12, 2020 10:52