Identification

Name
IC261
Accession Number
DB03083  (EXPT01830)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 311.3319
Monoisotopic: 311.115758037
Chemical Formula
C18H17NO4
InChI Key
JBJYTZXCZDNOJW-JLHYYAGUSA-N
InChI
InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
IUPAC Name
(3E)-3-[(2,4,6-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
SMILES
COC1=CC(OC)=C(\C=C2\C(=O)NC3=CC=CC=C23)C(OC)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase I isoform gamma-2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5288600
PubChem Substance
46509166
ChemSpider
4450729
BindingDB
50263829
ChEMBL
CHEMBL489156
HET
IC1
PDB Entries
1eh4

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0104 mg/mLALOGPS
logP3.2ALOGPS
logP2.79ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.79 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity89.12 m3·mol-1ChemAxon
Polarizability32.55 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+0.9151
Caco-2 permeable+0.6867
P-glycoprotein substrateNon-substrate0.554
P-glycoprotein inhibitor INon-inhibitor0.6192
P-glycoprotein inhibitor IINon-inhibitor0.7823
Renal organic cation transporterNon-inhibitor0.8356
CYP450 2C9 substrateNon-substrate0.8271
CYP450 2D6 substrateNon-substrate0.7596
CYP450 3A4 substrateSubstrate0.6994
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorInhibitor0.8949
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.6289
CYP450 3A4 inhibitorInhibitor0.7961
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8879
Ames testAMES toxic0.5747
CarcinogenicityNon-carcinogens0.9102
BiodegradationNot ready biodegradable0.9188
Rat acute toxicity2.7309 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9602
hERG inhibition (predictor II)Non-inhibitor0.8243
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

Taxonomy

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
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Dihydroindole / Phenoxy compound / Anisole / Methoxybenzene / Phenol ether / Alkyl aryl ether / Monocyclic benzene moiety / Benzenoid / Carboxamide group / Lactam
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase. Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. It can phosphorylate a large number of ...
Gene Name
CSNK1G2
Uniprot ID
P78368
Uniprot Name
Casein kinase I isoform gamma-2
Molecular Weight
47456.89 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 June 13, 2005 07:24 / Updated on July 02, 2018 17:57