(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE

Identification

Generic Name
(R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE
DrugBank Accession Number
DB07472
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 281.372
Monoisotopic: 281.087434797
Chemical Formula
C17H15NOS
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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
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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
Isoindoles / Toluenes / Thiazolidines / Tertiary carboxylic acid amides / Lactams / Dialkylthioethers / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative / Dialkylthioether / Hydrocarbon derivative / Isoindole / Isoindolone / Lactam
show 11 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
FQVDJZWFSZSGGA-QGZVFWFLSA-N
InChI
InChI=1S/C17H15NOS/c1-12-5-4-6-13(11-12)17-15-8-3-2-7-14(15)16(19)18(17)9-10-20-17/h2-8,11H,9-10H2,1H3/t17-/m1/s1
IUPAC Name
(9bR)-9b-(3-methylphenyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one
SMILES
CC1=CC(=CC=C1)[C@]12SCCN1C(=O)C1=CC=CC=C21

References

General References
Not Available
PubChem Compound
444703
PubChem Substance
99443943
ChemSpider
392560
BindingDB
1369
ChEMBL
CHEMBL430639
ZINC
ZINC000003871749
PDBe Ligand
BM1
PDB Entries
1c0t

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 Solubility0.00615 mg/mLALOGPS
logP3.45ALOGPS
logP4.13Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity83.29 m3·mol-1Chemaxon
Polarizability30.29 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9898
Blood Brain Barrier+0.9898
Caco-2 permeable+0.6689
P-glycoprotein substrateNon-substrate0.5145
P-glycoprotein inhibitor INon-inhibitor0.7515
P-glycoprotein inhibitor IINon-inhibitor0.8928
Renal organic cation transporterInhibitor0.5331
CYP450 2C9 substrateNon-substrate0.6964
CYP450 2D6 substrateNon-substrate0.708
CYP450 3A4 substrateSubstrate0.6436
CYP450 1A2 substrateInhibitor0.781
CYP450 2C9 inhibitorNon-inhibitor0.5377
CYP450 2D6 inhibitorNon-inhibitor0.8313
CYP450 2C19 inhibitorInhibitor0.8221
CYP450 3A4 inhibitorNon-inhibitor0.6018
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9057
Ames testNon AMES toxic0.7452
CarcinogenicityNon-carcinogens0.926
BiodegradationNot ready biodegradable0.9924
Rat acute toxicity2.4974 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9963
hERG inhibition (predictor II)Non-inhibitor0.6447
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-MSsplash10-0ug3-4960000000-041f584241a5b6279ec5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-6222a4a9c17d0cd7fbab
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-6b7dfe8098041cf32796
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0190000000-c5762be38f2338dc92d8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-d4a04b427eb139154b52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pc0-4690000000-5810b5a135942032128b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-1690000000-deb5776c7ce25f7d66be
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-160.58334
predicted
DeepCCS 1.0 (2019)
[M+H]+162.94135
predicted
DeepCCS 1.0 (2019)
[M+Na]+169.0345
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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. [Article]

Drug created at September 15, 2010 21:22 / Updated at June 12, 2020 16:52