3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
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Identification
- Generic Name
- 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
- DrugBank Accession Number
- DB07457
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 384.4305
Monoisotopic: 384.158625904 - Chemical Formula
- C23H20N4O2
- 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 / Substituted pyrroles / Benzenoids / Pyrrolines / N-unsubstituted carboxylic acid imides / Heteroaromatic compounds / Dicarboximides / Amino acids and derivatives / Azacyclic compounds show 5 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 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indoles, maleimides (CHEBI:41059)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- APYXQTXFRIDSGE-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
- IUPAC Name
- 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
- SMILES
- NCCCN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CNC2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2398
- PubChem Substance
- 99443928
- ChemSpider
- 2305
- BindingDB
- 2691
- ChEBI
- 41059
- ChEMBL
- CHEMBL270875
- ZINC
- ZINC000002560261
- PDBe Ligand
- BI3
- PDB Entries
- 1uu9
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 0.00842 mg/mL ALOGPS logP 3.44 ALOGPS logP 1.47 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 9.61 Chemaxon pKa (Strongest Basic) 10.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.91 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.14 m3·mol-1 Chemaxon Polarizability 41.77 Å3 Chemaxon Number of Rings 5 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 + 0.9631 Caco-2 permeable - 0.6259 P-glycoprotein substrate Substrate 0.5425 P-glycoprotein inhibitor I Non-inhibitor 0.6256 P-glycoprotein inhibitor II Non-inhibitor 0.621 Renal organic cation transporter Non-inhibitor 0.5224 CYP450 2C9 substrate Non-substrate 0.8877 CYP450 2D6 substrate Non-substrate 0.7414 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Inhibitor 0.5789 CYP450 2C9 inhibitor Non-inhibitor 0.6045 CYP450 2D6 inhibitor Non-inhibitor 0.7291 CYP450 2C19 inhibitor Non-inhibitor 0.5669 CYP450 3A4 inhibitor Inhibitor 0.9072 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7416 Ames test Non AMES toxic 0.691 Carcinogenicity Non-carcinogens 0.8887 Biodegradation Not ready biodegradable 0.9845 Rat acute toxicity 2.6590 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9561 hERG inhibition (predictor II) Inhibitor 0.725
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0009000000-8897af09b2588fc1eddf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-c29f5894c28c35518315 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0109000000-376e64418a26a3d60585 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0009000000-52c46cf3b110ac5e7f1c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00or-0139000000-476b8155525aa59cc2fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-1149000000-19e619884f0af6730af9 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]- 189.59615 predictedDeepCCS 1.0 (2019) [M+H]+ 191.95413 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.06743 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