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Identification
NameSU9516
Accession NumberDB03428  (EXPT02974)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 241.2453
Monoisotopic: 241.085126611
Chemical FormulaC13H11N3O2
InChI KeyQNUKRWAIZMBVCU-WCIBSUBMSA-N
InChI
InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
IUPAC Name
(3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3-dihydro-1H-indol-2-one
SMILES
COC1=CC=C2NC(=O)\C(=C/C3=CN=CN3)C2=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndolines
Direct parentIndolines
Alternative parentsAnisoles; Alkyl Aryl Ethers; Imidazoles; Secondary Carboxylic Acid Amides; Polyamines; Carboxylic Acids
Substituentsphenol ether; anisole; alkyl aryl ether; benzene; imidazole; azole; secondary carboxylic acid amide; carboxamide group; polyamine; carboxylic acid; carboxylic acid derivative; ether; organonitrogen compound
Classification descriptionThis compound belongs to the indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9188
Caco-2 permeable + 0.5997
P-glycoprotein substrate Substrate 0.5091
P-glycoprotein inhibitor I Non-inhibitor 0.7126
P-glycoprotein inhibitor II Non-inhibitor 0.8429
Renal organic cation transporter Non-inhibitor 0.8099
CYP450 2C9 substrate Non-substrate 0.8501
CYP450 2D6 substrate Non-substrate 0.77
CYP450 3A4 substrate Substrate 0.5202
CYP450 1A2 substrate Inhibitor 0.9452
CYP450 2C9 substrate Inhibitor 0.7837
CYP450 2D6 substrate Non-inhibitor 0.6155
CYP450 2C19 substrate Inhibitor 0.6057
CYP450 3A4 substrate Inhibitor 0.796
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7937
Ames test AMES toxic 0.6868
Carcinogenicity Non-carcinogens 0.9566
Biodegradation Not ready biodegradable 0.9242
Rat acute toxicity 2.7435 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9357
hERG inhibition (predictor II) Non-inhibitor 0.7891
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.323ALOGPS
logP1.64ALOGPS
logP0.91ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)6.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.01 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.03 m3·mol-1ChemAxon
Polarizability24.93 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5289419
PubChem Substance46509014
ChemSpider4451397
BindingDB7238
Therapeutic Targets DatabaseDNC001389
HETSU9
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Cyclin-dependent kinase 5

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 5 Q00535 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Cyclin-dependent kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: binder

Components

Name UniProt ID Details
Cyclin-dependent kinase 1 P06493 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

3. Cyclin-dependent kinase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Cyclin-dependent kinase 2 P24941 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21