Identification
NameUlapualide A
Accession NumberDB03021  (EXPT03182)
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: 883.0352
Monoisotopic: 882.462638218
Chemical FormulaC46H66N4O13
InChI KeyDIOFXPZEAVIPDB-GSMFZUCRSA-N
InChI
InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1
IUPAC Name
(5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1²,⁵.1⁶,⁹]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate
SMILES
[H]C(=C([H])C([H])(C)C([H])(OC(C)=O)[[email protected]]([H])(C)C(=O)CC[[email protected]]([H])(C)[[email protected]]([H])(C[[email protected]]1([H])OC(=O)C[[email protected]@]([H])(O)CCCC(=O)C[[email protected]]([H])(C)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\C[[email protected]]([H])(OC)[[email protected]@]1([H])C)OC)N(C)CO
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 Entries
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 Solubility0.0132 mg/mLALOGPS
logP4.52ALOGPS
logP5.08ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)4.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area226.99 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity251.67 m3·mol-1ChemAxon
Polarizability94.69 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7486
Blood Brain Barrier-0.855
Caco-2 permeable-0.6798
P-glycoprotein substrateSubstrate0.7427
P-glycoprotein inhibitor IInhibitor0.616
P-glycoprotein inhibitor IIInhibitor0.8092
Renal organic cation transporterNon-inhibitor0.9087
CYP450 2C9 substrateNon-substrate0.8542
CYP450 2D6 substrateNon-substrate0.8346
CYP450 3A4 substrateSubstrate0.5983
CYP450 1A2 substrateNon-inhibitor0.8503
CYP450 2C9 inhibitorNon-inhibitor0.9016
CYP450 2D6 inhibitorNon-inhibitor0.9076
CYP450 2C19 inhibitorNon-inhibitor0.8868
CYP450 3A4 inhibitorNon-inhibitor0.6355
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9485
Ames testNon AMES toxic0.654
CarcinogenicityNon-carcinogens0.9037
BiodegradationNot ready biodegradable0.8614
Rat acute toxicity2.5326 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9327
hERG inhibition (predictor II)Non-inhibitor0.8615
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
ClassificationNot classified

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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 June 13, 2005 07:24 / Updated on September 01, 2017 10:59