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Identification
Name(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}
Accession NumberDB07766
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 365.3826
Monoisotopic: 365.137556111
Chemical FormulaC20H19N3O4
InChI KeyRKUMZEVCWKZXFV-YOCZKUTFSA-N
InChI
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1
IUPAC Name
3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one
SMILES
[H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndolines
Direct parentIndolines
Alternative parentsBenzene and Substituted Derivatives; Oxime Ethers; 1,2-Diols; Secondary Carboxylic Acid Amides; Secondary Alcohols; Enamines; Carboxylic Acids; Polyamines; Primary Alcohols
Substituentsbenzene; oxime ether; 1,2-diol; secondary alcohol; carboxamide group; secondary carboxylic acid amide; carboxylic acid derivative; primary alcohol; polyamine; carboxylic acid; enamine; alcohol; 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 + 0.9755
Blood Brain Barrier + 0.5067
Caco-2 permeable - 0.6587
P-glycoprotein substrate Substrate 0.832
P-glycoprotein inhibitor I Non-inhibitor 0.6489
P-glycoprotein inhibitor II Non-inhibitor 0.7355
Renal organic cation transporter Non-inhibitor 0.7829
CYP450 2C9 substrate Non-substrate 0.8099
CYP450 2D6 substrate Non-substrate 0.8056
CYP450 3A4 substrate Substrate 0.6113
CYP450 1A2 substrate Non-inhibitor 0.6031
CYP450 2C9 substrate Non-inhibitor 0.7374
CYP450 2D6 substrate Non-inhibitor 0.8613
CYP450 2C19 substrate Non-inhibitor 0.6465
CYP450 3A4 substrate Inhibitor 0.5
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5922
Ames test AMES toxic 0.5131
Carcinogenicity Non-carcinogens 0.8424
Biodegradation Not ready biodegradable 0.9935
Rat acute toxicity 2.4747 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9698
hERG inhibition (predictor II) Inhibitor 0.6512
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.44e-01 g/lALOGPS
logP1.7ALOGPS
logP0.91ChemAxon
logS-3.4ALOGPS
pKa (strongest acidic)10.69ChemAxon
pKa (strongest basic)6.85ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area103.18ChemAxon
rotatable bond count5ChemAxon
refractivity104.42ChemAxon
polarizability39.33ChemAxon
number of rings4ChemAxon
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 Compound24880018
PubChem Substance99444237
HETFEF
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Calcium/calmodulin-dependent protein kinase type II subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Calcium/calmodulin-dependent protein kinase type II subunit alpha Q9UQM7 Details

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

2. Cyclin-dependent kinase 16

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cyclin-dependent kinase 16 Q00536 Details

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

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Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07