Aplyronine A
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Identification
- Generic Name
- Aplyronine A
- DrugBank Accession Number
- DB04629
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 1076.4449
Monoisotopic: 1075.728354955 - Chemical Formula
- C59H101N3O14
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UActin, alpha skeletal muscle 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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Macrolides and analogues
- Sub Class
- Not Available
- Direct Parent
- Macrolides and analogues
- Alternative Parents
- Tetracarboxylic acids and derivatives / Alpha amino acid esters / Alanine and derivatives / Tertiary carboxylic acid amides / Enoate esters / Trialkylamines / Secondary alcohols / Lactones / Oxacyclic compounds / Dialkyl ethers show 4 more
- Substituents
- Alanine or derivatives / Alcohol / Aliphatic heteromonocyclic compound / Alpha,beta-unsaturated carboxylic ester / Alpha-amino acid ester / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Carbonyl group / Carboxamide group show 21 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JMXMEKJLQWJRHY-GDEZZODWSA-N
- InChI
- InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1
- IUPAC Name
- (1E,3R,4R,5S,6R,9S,10S,11S)-4-(acetyloxy)-11-[(2S,4E,6R,8R,10E,12S,15R,16R,17S,18R,20E,22E)-18-{[(2S)-2-(dimethylamino)-3-methoxypropanoyl]oxy}-16-hydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl]-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl (2S)-2-(dimethylamino)propanoate
- SMILES
- COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C\C=C\[C@H](OC)C[C@H](C)C\C=C(C)\[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1wua
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 0.0016 mg/mL ALOGPS logP 6.39 ALOGPS logP 7.72 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 14.33 Chemaxon pKa (Strongest Basic) 6.99 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 200.14 Å2 Chemaxon Rotatable Bond Count 25 Chemaxon Refractivity 301.89 m3·mol-1 Chemaxon Polarizability 124.87 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6475 Blood Brain Barrier - 0.9223 Caco-2 permeable - 0.5882 P-glycoprotein substrate Substrate 0.7091 P-glycoprotein inhibitor I Inhibitor 0.7907 P-glycoprotein inhibitor II Inhibitor 0.7576 Renal organic cation transporter Non-inhibitor 0.8181 CYP450 2C9 substrate Non-substrate 0.7896 CYP450 2D6 substrate Non-substrate 0.8473 CYP450 3A4 substrate Substrate 0.6988 CYP450 1A2 substrate Non-inhibitor 0.8162 CYP450 2C9 inhibitor Non-inhibitor 0.8616 CYP450 2D6 inhibitor Non-inhibitor 0.888 CYP450 2C19 inhibitor Non-inhibitor 0.8418 CYP450 3A4 inhibitor Non-inhibitor 0.5999 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9612 Ames test Non AMES toxic 0.668 Carcinogenicity Non-carcinogens 0.9365 Biodegradation Not ready biodegradable 0.5511 Rat acute toxicity 2.4345 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9485 hERG inhibition (predictor II) Non-inhibitor 0.9467
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 330.77078 predictedDeepCCS 1.0 (2019) [M+H]+ 332.42398 predictedDeepCCS 1.0 (2019) [M+Na]+ 338.58084 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsActin, alpha skeletal muscle
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Structural constituent of cytoskeleton
- Specific Function
- Actins are highly conserved proteins that are involved in various types of cell motility and are ubiquitously expressed in all eukaryotic cells.
- Gene Name
- ACTA1
- Uniprot ID
- P68133
- Uniprot Name
- Actin, alpha skeletal muscle
- Molecular Weight
- 42050.67 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