Identification
- Generic Name
- Atpenin A5
- DrugBank Accession Number
- DB04631
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Atpenin A5 (DB04631)
- Weight
- Average: 366.237
Monoisotopic: 365.079678201 - Chemical Formula
- C15H21Cl2NO5
- Synonyms
- 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethyl-1-oxohexyl]-4-hydroxy-5,6-dimethoxy-2(1H)-pyridinone
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USuccinate dehydrogenase iron-sulfur subunit Not Available Escherichia coli (strain K12) USuccinate dehydrogenase cytochrome b556 subunit Not Available Escherichia coli (strain K12) USuccinate dehydrogenase hydrophobic membrane anchor subunit Not Available Escherichia coli (strain K12) USuccinate dehydrogenase flavoprotein subunit Not Available Escherichia coli (strain K12) - 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.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 aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Aryl alkyl ketones
- Alternative Parents
- Pyridinones / Hydroxypyridines / Dihydropyridines / Alkyl aryl ethers / Vinylogous amides / Vinylogous acids / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Alkyl aryl ether / Alkyl chloride / Alkyl halide / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Azacycle / Dihydropyridine / Ether / Heteroaromatic compound / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 119509-24-9
- InChI Key
- OVULNOOPECCZRG-CIUDSAMLSA-N
- InChI
- InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
- IUPAC Name
- 3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1,2-dihydropyridin-2-one
- SMILES
- [H][C@](C)(C[C@]([H])(C)[C@@]([H])(Cl)CCl)C(=O)C1=C(O)C(OC)=C(NC1=O)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 54676868
- PubChem Substance
- 46504865
- ChemSpider
- 170826
- ChEMBL
- CHEMBL1081615
- ZINC
- ZINC000014262625
- PDBe Ligand
- AT5
- PDB Entries
- 2acz / 3aee / 3vra / 6mys / 6myt
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 0.0303 mg/mL ALOGPS logP 2.13 ALOGPS logP 2.64 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 7.45 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.86 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 99.1 m3·mol-1 Chemaxon Polarizability 34.9 Å3 Chemaxon Number of Rings 1 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 + 0.9632 Blood Brain Barrier + 0.7076 Caco-2 permeable - 0.5718 P-glycoprotein substrate Non-substrate 0.5125 P-glycoprotein inhibitor I Non-inhibitor 0.9383 P-glycoprotein inhibitor II Inhibitor 0.5115 Renal organic cation transporter Non-inhibitor 0.9342 CYP450 2C9 substrate Non-substrate 0.7636 CYP450 2D6 substrate Non-substrate 0.7922 CYP450 3A4 substrate Substrate 0.5659 CYP450 1A2 substrate Non-inhibitor 0.6572 CYP450 2C9 inhibitor Non-inhibitor 0.8972 CYP450 2D6 inhibitor Non-inhibitor 0.8402 CYP450 2C19 inhibitor Non-inhibitor 0.7183 CYP450 3A4 inhibitor Non-inhibitor 0.6986 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8765 Ames test Non AMES toxic 0.7127 Carcinogenicity Non-carcinogens 0.9112 Biodegradation Not ready biodegradable 0.9867 Rat acute toxicity 2.4446 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9929 hERG inhibition (predictor II) Non-inhibitor 0.8416
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase (ubiquinone) activity
- Specific Function
- Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succina...
- Gene Name
- sdhB
- Uniprot ID
- P07014
- Uniprot Name
- Succinate dehydrogenase iron-sulfur subunit
- Molecular Weight
- 26769.545 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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH).
- Gene Name
- sdhC
- Uniprot ID
- P69054
- Uniprot Name
- Succinate dehydrogenase cytochrome b556 subunit
- Molecular Weight
- 14299.03 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]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH).
- Gene Name
- sdhD
- Uniprot ID
- P0AC44
- Uniprot Name
- Succinate dehydrogenase hydrophobic membrane anchor subunit
- Molecular Weight
- 12867.44 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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Two distinct, membrane-bound, FAD-containing enzymes are responsible for the catalysis of fumarate and succinate interconversion; the fumarate reductase is used in anaerobic growth, and the succina...
- Gene Name
- sdhA
- Uniprot ID
- P0AC41
- Uniprot Name
- Succinate dehydrogenase flavoprotein subunit
- Molecular Weight
- 64421.385 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 11, 2007 17:49 / Updated at June 12, 2020 16:52