Rbt205 Inhibitor

Identification

Name
Rbt205 Inhibitor
Accession Number
DB03777  (EXPT00703)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
L79H6N0V6C
CAS number
Not Available
Weight
Average: 412.4837
Monoisotopic: 412.189926032
Chemical Formula
C25H24N4O2
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not AvailableHuman
U3-phosphoinositide-dependent protein kinase 1Not AvailableHuman
UProtein kinase C iota typeNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C11238
PubChem Compound
2396
PubChem Substance
46507495
ChemSpider
2303
BindingDB
2683
ChEMBL
CHEMBL7463
HET
BI1
PDB Entries
1uu8 / 1xws / 1zrz / 2bik / 2bil

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00824 mg/mLALOGPS
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 Area70.13 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.21 m3·mol-1ChemAxon
Polarizability45.57 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9132
Caco-2 permeable-0.5411
P-glycoprotein substrateSubstrate0.7719
P-glycoprotein inhibitor IInhibitor0.666
P-glycoprotein inhibitor IIInhibitor0.9207
Renal organic cation transporterInhibitor0.5747
CYP450 2C9 substrateNon-substrate0.8297
CYP450 2D6 substrateNon-substrate0.7458
CYP450 3A4 substrateSubstrate0.7514
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.7195
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorInhibitor0.7959
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7399
Ames testNon AMES toxic0.6534
CarcinogenicityNon-carcinogens0.9104
BiodegradationNot ready biodegradable0.9811
Rat acute toxicity2.9914 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9378
hERG inhibition (predictor II)Inhibitor0.6454
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
N-alkylindoles
Direct Parent
N-alkylindoles
Alternative Parents
Indoles / Maleimides / Substituted pyrroles / Benzenoids / Pyrrolines / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Dicarboximides / Trialkylamines / Amino acids and derivatives
show 5 more
Substituents
N-alkylindole / Indole / Maleimide / Substituted pyrrole / Benzenoid / Carboxylic acid imide / Dicarboximide / Carboxylic acid imide, n-unsubstituted / Pyrrole / Pyrroline
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
indoles (CHEBI:41072)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
Gene Name
PIM1
Uniprot ID
P11309
Uniprot Name
Serine/threonine-protein kinase pim-1
Molecular Weight
45411.905 Da
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:17139284]
  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:17016423]
  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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine kinase which acts as a master kinase, phosphorylating and activating a subgroup of the AGC family of protein kinases. Its targets include: protein kinase B (PKB/AKT1, PKB/AKT2, PKB...
Gene Name
PDPK1
Uniprot ID
O15530
Uniprot Name
3-phosphoinositide-dependent protein kinase 1
Molecular Weight
63151.305 Da
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:10592235]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Calcium- and diacylglycerol-independent serine/ threonine-protein kinase that plays a general protective role against apoptotic stimuli, is involved in NF-kappa-B activation, cell survival, differe...
Gene Name
PRKCI
Uniprot ID
P41743
Uniprot Name
Protein kinase C iota type
Molecular Weight
68261.855 Da
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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:18