Identification Name Atpenin A5 Accession Number DB04631 Type Small Molecule Groups Experimental Description Not Available Structure Synonyms 3-[(2S,4S,5R)-5,6-DICHLORO-2,4-DIMETHYL-1-OXOHEXYL]-4-HYDROXY-5,6-DIMETHOXY-2(1H)-PYRIDINONE AA5 AT5
External IDs Not Available Product Ingredients Not Available Approved Prescription Products Not Available Approved Generic Prescription Products Not Available Approved Over the Counter Products Not Available Unapproved/Other Products Not Available International Brands Not Available Brand mixtures Not Available Categories UNII Not Available CAS number 119509-24-9 Weight Average: 366.237 Chemical Formula C15 H21 Cl2 NO5 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
Pharmacology Indication Not Available Structured Indications Not Available Pharmacodynamics Not Available Mechanism of action Target Kind Pharmacological action Actions Organism UniProt ID Succinate dehydrogenase flavoprotein subunit Protein unknown Not Available Escherichia coli (strain K12) P0AC41 details Succinate dehydrogenase iron-sulfur subunit Protein unknown Not Available Escherichia coli (strain K12) P07014 details Succinate dehydrogenase cytochrome b556 subunit Protein unknown Not Available Escherichia coli (strain K12) P69054 details Succinate dehydrogenase hydrophobic membrane anchor subunit Protein unknown Not Available Escherichia coli (strain K12) P0AC44 details
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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 Toxicity Not Available Affected organisms Not Available Pathways Not Available Pharmacogenomic Effects/ADRs Not Available Interactions Drug Interactions Not Available Food Interactions Not Available References Synthesis Reference Not Available General References Not Available External Links ATC Codes Not Available AHFS Codes Not Available PDB Entries Not Available FDA label Not Available MSDS Not Available Clinical Trials Clinical Trials Not Available 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 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
ADMET data is predicted using
admetSAR , a free tool for evaluating chemical ADMET properties. (
23092397 )
Spectra Mass Spec (NIST) Not Available Spectra Not Available Taxonomy Description This compound belongs to the class of chemical entities known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Kingdom Chemical entities Super Class Organic compounds Class Organic oxygen compounds Sub Class Organooxygen 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 / Organonitrogen compounds / Organochlorides / Organic oxides / Hydrocarbon derivatives / Alkyl chlorides show 5 moreSubstituents Aryl alkyl ketone / Alkyl aryl ether / Dihydropyridine / Pyridinone / Hydroxypyridine / Hydropyridine / Pyridine / Vinylogous amide / Vinylogous acid / Heteroaromatic compound / Lactam / Organoheterocyclic compound / Azacycle / Ether / Hydrocarbon derivative / Organochloride / Organohalogen compound / Organonitrogen compound / Organic nitrogen compound / Alkyl chloride / Organopnictogen compound / Alkyl halide / Organic oxide / Aromatic heteromonocyclic compound show 14 moreMolecular Framework Aromatic heteromonocyclic compounds External Descriptors Not Available 