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Identification
Name3-[1-(3-Aminopropyl)-1h-Indol-3-Yl]-4-(1-Methyl-1h-Indol-3-Yl)-1h-Pyrrole-2,5-Dione
Accession NumberDB01946  (EXPT00704)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 398.4571
Monoisotopic: 398.174275968
Chemical FormulaC24H22N4O2
InChI KeyUQHKJRCFSLMWIA-UHFFFAOYSA-N
InChI
InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
IUPAC Name
3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
CN1C=C(C2=CC=CC=C12)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndoles
Direct parentIndoles
Alternative parentsBenzene and Substituted Derivatives; N-methylpyrroles; N-unsubstituted Carboxylic Acid Imides; Pyrrolines; Secondary Carboxylic Acid Amides; Polyamines; Carboxylic Acids; Monoalkylamines
Substituentsn-methylpyrrole; substituted pyrrole; benzene; n-substituted pyrrole; pyrroline; carboxylic acid imide, n-unsubstituted; carboxylic acid imide; pyrrole; carboxamide group; secondary carboxylic acid amide; polyamine; carboxylic acid derivative; carboxylic acid; primary aliphatic amine; amine; organonitrogen compound; primary amine
Classification descriptionThis compound belongs to the indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
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 + 0.9231
Caco-2 permeable - 0.6012
P-glycoprotein substrate Substrate 0.6285
P-glycoprotein inhibitor I Non-inhibitor 0.6712
P-glycoprotein inhibitor II Non-inhibitor 0.6959
Renal organic cation transporter Non-inhibitor 0.516
CYP450 2C9 substrate Non-substrate 0.853
CYP450 2D6 substrate Non-substrate 0.7704
CYP450 3A4 substrate Substrate 0.5749
CYP450 1A2 substrate Inhibitor 0.6279
CYP450 2C9 substrate Non-inhibitor 0.5999
CYP450 2D6 substrate Non-inhibitor 0.7923
CYP450 2C19 substrate Non-inhibitor 0.652
CYP450 3A4 substrate Inhibitor 0.9262
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5865
Ames test Non AMES toxic 0.672
Carcinogenicity Non-carcinogens 0.9064
Biodegradation Not ready biodegradable 0.9866
Rat acute toxicity 2.7351 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9495
hERG inhibition (predictor II) Inhibitor 0.7629
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.18e-02 g/lALOGPS
logP3.25ALOGPS
logP1.69ChemAxon
logS-4.1ALOGPS
pKa (strongest acidic)9.61ChemAxon
pKa (strongest basic)10.41ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area82.05ChemAxon
rotatable bond count5ChemAxon
refractivity117.04ChemAxon
polarizability43.94ChemAxon
number of rings5ChemAxon
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 Compound2403
PubChem Substance46508045
ChemSpider2310
HETBI8
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 3-phosphoinositide-dependent protein kinase 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
3-phosphoinositide-dependent protein kinase 1 O15530 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

2. Myotonin-protein kinase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Myotonin-protein kinase Q09013 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:16