Bisindolylmaleimide VIII
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Identification
- Generic Name
- Bisindolylmaleimide VIII
- DrugBank Accession Number
- DB01946
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 398.4571
Monoisotopic: 398.174275968 - Chemical Formula
- C24H22N4O2
- Synonyms
- Not Available
- External IDs
- RO 31-7549
- RO-31-7549
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMyotonin-protein kinase Not Available Humans 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
- 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 / N-methylpyrroles / 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 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Y6197FQK8I
- CAS number
- 125313-65-7
- InChI Key
- UQHKJRCFSLMWIA-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
- IUPAC Name
- 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
- SMILES
- CN1C=C(C2=C1C=CC=C2)C1=C(C(=O)NC1=O)C1=CN(CCCN)C2=C1C=CC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2403
- PubChem Substance
- 46508045
- ChemSpider
- 2310
- BindingDB
- 2695
- ChEMBL
- CHEMBL269264
- ZINC
- ZINC000002011710
- PDBe Ligand
- BI8
- PDB Entries
- 1uvr / 2vd5
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 0.0318 mg/mL ALOGPS logP 3.25 ALOGPS logP 1.69 Chemaxon logS -4.1 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 2 Chemaxon Polar Surface Area 82.05 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 117.04 m3·mol-1 Chemaxon Polarizability 43.82 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 + 0.9231 Caco-2 permeable - 0.6012 P-glycoprotein substrate Substrate 0.6285 P-glycoprotein inhibitor I Non-inhibitor 0.6712 P-glycoprotein inhibitor II Non-inhibitor 0.6959 Renal organic cation transporter Non-inhibitor 0.516 CYP450 2C9 substrate Non-substrate 0.853 CYP450 2D6 substrate Non-substrate 0.7704 CYP450 3A4 substrate Substrate 0.5749 CYP450 1A2 substrate Inhibitor 0.6279 CYP450 2C9 inhibitor Non-inhibitor 0.5999 CYP450 2D6 inhibitor Non-inhibitor 0.7923 CYP450 2C19 inhibitor Non-inhibitor 0.652 CYP450 3A4 inhibitor Inhibitor 0.9262 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5865 Ames test Non AMES toxic 0.672 Carcinogenicity Non-carcinogens 0.9064 Biodegradation Not ready biodegradable 0.9866 Rat acute toxicity 2.7351 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9495 hERG inhibition (predictor II) Inhibitor 0.7629
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-548517a89e8d05cbc7fa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-03d551d2023982284b54 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2009000000-8d34d12f2304977adc96 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-0009000000-053007259beb1dad21d4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01x3-0339000000-65b180bc6d862ea295a8 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00xu-1029000000-bf55509fd28c93b05fee 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]- 205.2243298 predictedDarkChem Lite v0.1.0 [M-H]- 188.87975 predictedDeepCCS 1.0 (2019) [M+H]+ 205.5073298 predictedDarkChem Lite v0.1.0 [M+H]+ 191.23775 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.2129298 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.07213 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMyotonin-protein kinase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Non-receptor serine/threonine protein kinase which is necessary for the maintenance of skeletal muscle structure and function. May play a role in myocyte differentiation and survival by regulating ...
- Gene Name
- DMPK
- Uniprot ID
- Q09013
- Uniprot Name
- Myotonin-protein kinase
- Molecular Weight
- 69384.5 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]
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52