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Identification
NameRbt205 Inhibitor
Accession NumberDB03777  (EXPT00703)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 412.4837
Monoisotopic: 412.189926032
Chemical FormulaC25H24N4O2
InChI KeyInChIKey=QMGUOJYZJKLOLH-UHFFFAOYSA-N
InChI
InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
IUPAC Name
3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
SMILES
CN(C)CCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassIndoles and Derivatives
SubclassIndoles
Direct parentIndoles
Alternative parentsBenzene and Substituted Derivatives; N-substituted Pyrroles; Pyrrolines; N-unsubstituted Carboxylic Acid Imides; Tertiary Amines; Secondary Carboxylic Acid Amides; Carboxylic Acids; Polyamines
Substituentssubstituted pyrrole; n-substituted pyrrole; benzene; pyrrole; carboxylic acid imide; pyrroline; carboxylic acid imide, n-unsubstituted; carboxamide group; tertiary amine; 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 + 0.9132
Caco-2 permeable - 0.5411
P-glycoprotein substrate Substrate 0.7719
P-glycoprotein inhibitor I Inhibitor 0.666
P-glycoprotein inhibitor II Inhibitor 0.9207
Renal organic cation transporter Inhibitor 0.5747
CYP450 2C9 substrate Non-substrate 0.8297
CYP450 2D6 substrate Non-substrate 0.7458
CYP450 3A4 substrate Substrate 0.7514
CYP450 1A2 substrate Inhibitor 0.9107
CYP450 2C9 substrate Non-inhibitor 0.7195
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Inhibitor 0.7959
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7399
Ames test Non AMES toxic 0.6534
Carcinogenicity Non-carcinogens 0.9104
Biodegradation Not ready biodegradable 0.9811
Rat acute toxicity 2.9914 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9378
hERG inhibition (predictor II) Inhibitor 0.6454
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.24e-03 g/lALOGPS
logP4.39ALOGPS
logP2.58ChemAxon
logS-4.7ALOGPS
pKa (strongest acidic)9.99ChemAxon
pKa (strongest basic)9.39ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area70.13ChemAxon
rotatable bond count6ChemAxon
refractivity122.21ChemAxon
polarizability45.57ChemAxon
number of rings5ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound2396
PubChem Substance46507495
ChemSpider2303
HETBI1
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Serine/threonine-protein kinase pim-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Serine/threonine-protein kinase pim-1 P11309 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. 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

3. Protein kinase C iota type

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein kinase C iota type P41743 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:22