Identification
NameAplyronine A
Accession NumberDB04629
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 1076.4449
Monoisotopic: 1075.728354955
Chemical FormulaC59H101N3O14
InChI KeyJMXMEKJLQWJRHY-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[[email protected]](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C\C=C\[[email protected]](OC)C[[email protected]](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)[[email protected]](C)N(C)C)[[email protected]](C)[[email protected]](OC(C)=O)[[email protected]](C)\C=C\N(C)C=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Actin, alpha skeletal muscleProteinunknownNot AvailableHumanP68133 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0016 mg/mLALOGPS
logP6.39ALOGPS
logP7.72ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)14.33ChemAxon
pKa (Strongest Basic)6.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area200.14 Å2ChemAxon
Rotatable Bond Count25ChemAxon
Refractivity301.89 m3·mol-1ChemAxon
Polarizability123.09 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6475
Blood Brain Barrier-0.9223
Caco-2 permeable-0.5882
P-glycoprotein substrateSubstrate0.7091
P-glycoprotein inhibitor IInhibitor0.7907
P-glycoprotein inhibitor IIInhibitor0.7576
Renal organic cation transporterNon-inhibitor0.8181
CYP450 2C9 substrateNon-substrate0.7896
CYP450 2D6 substrateNon-substrate0.8473
CYP450 3A4 substrateSubstrate0.6988
CYP450 1A2 substrateNon-inhibitor0.8162
CYP450 2C9 inhibitorNon-inhibitor0.8616
CYP450 2D6 inhibitorNon-inhibitor0.888
CYP450 2C19 inhibitorNon-inhibitor0.8418
CYP450 3A4 inhibitorNon-inhibitor0.5999
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9612
Ames testNon AMES toxic0.668
CarcinogenicityNon-carcinogens0.9365
BiodegradationNot ready biodegradable0.5511
Rat acute toxicity2.4345 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9485
hERG inhibition (predictor II)Non-inhibitor0.9467
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomChemical entities
Super ClassOrganic compounds
ClassPhenylpropanoids and polyketides
Sub ClassMacrolides and analogues
Direct ParentMacrolides and analogues
Alternative ParentsTetracarboxylic acids and derivatives / Alpha amino acid esters / Alanine and derivatives / Tertiary carboxylic acid amides / Enoate esters / Trialkylamines / Secondary alcohols / Lactones / Oxacyclic compounds / Dialkyl ethers
SubstituentsAlpha-amino acid ester / Macrolide / Tetracarboxylic acid or derivatives / Alanine or derivatives / Alpha-amino acid or derivatives / Tertiary carboxylic acid amide / Enoate ester / Alpha,beta-unsaturated carboxylic ester / Amino acid or derivatives / Carboxamide group
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235 ]
Drug created on September 11, 2007 11:49 / Updated on June 11, 2017 20:57