Identification
- Generic Name
- AKI-001
- DrugBank Accession Number
- DB07266
- Background
AKI-001 is an aurora kinase inhibitor.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for AKI-001 (DB07266)
- Weight
- Average: 348.4415
Monoisotopic: 348.19501141 - Chemical Formula
- C21H24N4O
- Synonyms
- Not Available
- External IDs
- AKI-001
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAurora kinase A 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indoles
- Direct Parent
- 3-alkylindoles
- Alternative Parents
- Benzenoids / Tertiary carboxylic acid amides / Pyrroles / Pyrazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides show 2 more
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- LM7NL857V1
- CAS number
- 925218-37-7
- InChI Key
- AOMMPEGZDRAGRC-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
- IUPAC Name
- 5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2(10),3,8,13(17),15-hexaen-6-one
- SMILES
- CCN1C(=O)C(C)(C)C2=CC3=C(C=C12)C1=C(N3)C2=NNC(C)=C2CCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24894130
- PubChem Substance
- 99443737
- ChemSpider
- 24682040
- BindingDB
- 24721
- ChEMBL
- CHEMBL223147
- ZINC
- ZINC000040584963
- PDBe Ligand
- 83H
- PDB Entries
- 3coh
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.0282 mg/mL ALOGPS logP 3.9 ALOGPS logP 3.42 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 14.98 Chemaxon pKa (Strongest Basic) 3.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 64.78 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 103.66 m3·mol-1 Chemaxon Polarizability 40.91 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 + 0.9885 Blood Brain Barrier + 0.9558 Caco-2 permeable - 0.5692 P-glycoprotein substrate Substrate 0.7149 P-glycoprotein inhibitor I Inhibitor 0.5895 P-glycoprotein inhibitor II Non-inhibitor 0.7041 Renal organic cation transporter Non-inhibitor 0.7796 CYP450 2C9 substrate Non-substrate 0.8588 CYP450 2D6 substrate Non-substrate 0.7916 CYP450 3A4 substrate Substrate 0.7065 CYP450 1A2 substrate Non-inhibitor 0.6074 CYP450 2C9 inhibitor Inhibitor 0.5369 CYP450 2D6 inhibitor Non-inhibitor 0.67 CYP450 2C19 inhibitor Inhibitor 0.6017 CYP450 3A4 inhibitor Inhibitor 0.7192 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6144 Ames test Non AMES toxic 0.7036 Carcinogenicity Non-carcinogens 0.8196 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6639 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9905 hERG inhibition (predictor II) Non-inhibitor 0.5091
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-8f513244fb56863dcc4a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0009000000-0cb390c5ffd6e7da21bf Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-2f8dbedc0d3341076e8d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-2095000000-cea6157be51315f506a7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0009000000-ac98309f75ef6655db75 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pc0-0019000000-8589889d5741ff0a0111 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]- 184.00784 predictedDeepCCS 1.0 (2019) [M+H]+ 186.36584 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.9754 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine/tyrosine kinase activity
- Specific Function
- Mitotic serine/threonine kinases that contributes to the regulation of cell cycle progression. Associates with the centrosome and the spindle microtubules during mitosis and plays a critical role i...
- Gene Name
- AURKA
- Uniprot ID
- O14965
- Uniprot Name
- Aurora kinase A
- Molecular Weight
- 45809.03 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 21:19 / Updated at June 12, 2020 16:52