Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
Name3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Accession NumberDB07456
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 438.5209
Monoisotopic: 438.205576096
Chemical FormulaC27H26N4O2
InChI KeyInChIKey=LBFDERUQORUFIN-QGZVFWFLSA-N
InChI
InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
IUPAC Name
3-(1H-indol-3-yl)-4-(1-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
[H][C@]1(CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CNC3=C2C=CC=C3)CCCN1C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndoles
Direct parentIndoles
Alternative parentsBenzene and Substituted Derivatives; N-substituted Pyrroles; Pyrrolines; Pyrrolidines; N-unsubstituted Carboxylic Acid Imides; Tertiary Amines; Secondary Carboxylic Acid Amides; Carboxylic Acids; Polyamines
Substituentsn-substituted pyrrole; substituted pyrrole; benzene; pyrrole; carboxylic acid imide, n-unsubstituted; carboxylic acid imide; pyrrolidine; pyrroline; tertiary amine; carboxamide group; secondary carboxylic acid amide; carboxylic acid derivative; polyamine; carboxylic acid; amine; organonitrogen compound
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 + 0.9594
Caco-2 permeable - 0.573
P-glycoprotein substrate Substrate 0.7837
P-glycoprotein inhibitor I Inhibitor 0.6842
P-glycoprotein inhibitor II Inhibitor 0.8894
Renal organic cation transporter Inhibitor 0.64
CYP450 2C9 substrate Non-substrate 0.8209
CYP450 2D6 substrate Non-substrate 0.7329
CYP450 3A4 substrate Substrate 0.6757
CYP450 1A2 substrate Inhibitor 0.6463
CYP450 2C9 substrate Non-inhibitor 0.7202
CYP450 2D6 substrate Non-inhibitor 0.9145
CYP450 2C19 substrate Non-inhibitor 0.8474
CYP450 3A4 substrate Inhibitor 0.7876
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6165
Ames test Non AMES toxic 0.6649
Carcinogenicity Non-carcinogens 0.9284
Biodegradation Not ready biodegradable 0.9945
Rat acute toxicity 2.9121 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7962
hERG inhibition (predictor II) Inhibitor 0.6638
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.28e-03 g/lALOGPS
logP4.5ALOGPS
logP2.88ChemAxon
logS-5ALOGPS
pKa (strongest acidic)9.55ChemAxon
pKa (strongest basic)10.23ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area70.13ChemAxon
rotatable bond count5ChemAxon
refractivity129.42ChemAxon
polarizability49.07ChemAxon
number of rings6ChemAxon
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 Compound448943
PubChem Substance99443927
ChemSpider395594
HETBI2
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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. 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

Comments
Drug created on September 15, 2010 15:21 / Updated on September 16, 2013 18:06