Alsterpaullone
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Identification
- Generic Name
- Alsterpaullone
- DrugBank Accession Number
- DB04014
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 293.2768
Monoisotopic: 293.080041233 - Chemical Formula
- C16H11N3O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen synthase kinase-3 beta Not Available Humans UCyclin-dependent kinase 5 Not Available Humans UCyclin-dependent kinase 1 inhibitorHumans - 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 benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzazepines
- Sub Class
- Not Available
- Direct Parent
- Benzazepines
- Alternative Parents
- 3-alkylindoles / Nitroaromatic compounds / Azepines / Benzenoids / Pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds show 6 more
- Substituents
- 3-alkylindole / Allyl-type 1,3-dipolar organic compound / Aromatic heteropolycyclic compound / Azacycle / Azepine / Benzazepine / Benzenoid / C-nitro compound / Carbonyl group / Carboxamide group show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OLUKILHGKRVDCT-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
- IUPAC Name
- 14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,17}]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
- SMILES
- [O-][N+](=O)C1=CC2=C(NC3=C2CC(=O)NC2=C3C=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5005498
- PubChem Substance
- 46504736
- ChemSpider
- 4185120
- BindingDB
- 84528
- ChEBI
- 138488
- ChEMBL
- CHEMBL50894
- ZINC
- ZINC000000023894
- Therapeutic Targets Database
- DNC000188
- PDBe Ligand
- ATU
- PDB Entries
- 1q3w
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 0.0237 mg/mL ALOGPS logP 3.07 ALOGPS logP 2.68 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 13.11 Chemaxon pKa (Strongest Basic) -5.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.03 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 82.01 m3·mol-1 Chemaxon Polarizability 29.72 Å3 Chemaxon Number of Rings 4 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 + 0.9809 Blood Brain Barrier + 0.9749 Caco-2 permeable - 0.5713 P-glycoprotein substrate Non-substrate 0.6102 P-glycoprotein inhibitor I Non-inhibitor 0.8446 P-glycoprotein inhibitor II Non-inhibitor 0.91 Renal organic cation transporter Non-inhibitor 0.8442 CYP450 2C9 substrate Non-substrate 0.7327 CYP450 2D6 substrate Non-substrate 0.8348 CYP450 3A4 substrate Substrate 0.6117 CYP450 1A2 substrate Inhibitor 0.6909 CYP450 2C9 inhibitor Non-inhibitor 0.7408 CYP450 2D6 inhibitor Non-inhibitor 0.7548 CYP450 2C19 inhibitor Non-inhibitor 0.5922 CYP450 3A4 inhibitor Inhibitor 0.8826 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6804 Ames test AMES toxic 0.622 Carcinogenicity Non-carcinogens 0.8178 Biodegradation Not ready biodegradable 0.9851 Rat acute toxicity 2.4368 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9892 hERG inhibition (predictor II) Non-inhibitor 0.7521
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01di-0090000000-cd489ff8f734bd052281 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]- 178.6672181 predictedDarkChem Lite v0.1.0 [M-H]- 166.36617 predictedDeepCCS 1.0 (2019) [M+H]+ 178.7659181 predictedDarkChem Lite v0.1.0 [M+H]+ 168.72418 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.6591181 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.96632 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlycogen synthase kinase-3 beta
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquitin protein ligase binding
- Specific Function
- Constitutively active protein kinase that acts as a negative regulator in the hormonal control of glucose homeostasis, Wnt signaling and regulation of transcription factors and microtubules, by pho...
- Gene Name
- GSK3B
- Uniprot ID
- P49841
- Uniprot Name
- Glycogen synthase kinase-3 beta
- Molecular Weight
- 46743.865 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]
2. DetailsCyclin-dependent kinase 5
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tau-protein kinase activity
- Specific Function
- Proline-directed serine/threonine-protein kinase essential for neuronal cell cycle arrest and differentiation and may be involved in apoptotic cell death in neuronal diseases by triggering abortive...
- Gene Name
- CDK5
- Uniprot ID
- Q00535
- Uniprot Name
- Cyclin-dependent-like kinase 5
- Molecular Weight
- 33304.125 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
3. DetailsCyclin-dependent kinase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Rna polymerase ii carboxy-terminal domain kinase activity
- Specific Function
- Plays a key role in the control of the eukaryotic cell cycle by modulating the centrosome cycle as well as mitotic onset; promotes G2-M transition, and regulates G1 progress and G1-S transition via...
- Gene Name
- CDK1
- Uniprot ID
- P06493
- Uniprot Name
- Cyclin-dependent kinase 1
- Molecular Weight
- 34095.14 Da
References
- Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52