3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
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Identification
- Generic Name
- 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
- DrugBank Accession Number
- DB07456
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 438.5209
Monoisotopic: 438.205576096 - Chemical Formula
- C27H26N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U3-phosphoinositide-dependent protein kinase 1 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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 / Benzenoids / Substituted pyrroles / N-alkylpyrrolidines / Dicarboximides / Heteroaromatic compounds / Pyrrolines / N-unsubstituted carboxylic acid imides / Amino acids and derivatives show 6 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid imide / Carboxylic acid imide, n-unsubstituted / Dicarboximide show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indoles, N-alkylpyrrolidine, maleimides (CHEBI:41168)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- 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]N1C=C(C2=CC=CC=C12)C1=C(C(=O)N([H])C1=O)C1=CN(CC[C@H]2CCCN2C)C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448943
- PubChem Substance
- 99443927
- ChemSpider
- 395594
- ZINC
- ZINC000002560260
- PDBe Ligand
- BI2
- PDB Entries
- 1uu7
Clinical Trials
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
Property Value Source Water Solubility 0.00428 mg/mL ALOGPS logP 4.5 ALOGPS logP 2.89 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 9.55 Chemaxon pKa (Strongest Basic) 10.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 129.42 m3·mol-1 Chemaxon Polarizability 48.74 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.7202 CYP450 2D6 inhibitor Non-inhibitor 0.9145 CYP450 2C19 inhibitor Non-inhibitor 0.8474 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-289a40ba1710818fa13b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0000900000-522e30093646edd3b675 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1005900000-4a26f04bf805813b182b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1130900000-37c482cc85e7ef06b32a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-2149400000-7ef062ed3b92de08c016 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-07br-2329200000-412b692ba7bd8534f253 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.27708 predictedDeepCCS 1.0 (2019) [M+H]+ 205.67265 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.58517 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at September 15, 2010 21:21 / Updated at June 12, 2020 16:52