NAV

P-57AS3

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
P-57AS3
DrugBank Accession Number
DB06569
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 879.094
Monoisotopic: 878.502771683
Chemical Formula
C47H74O15
Synonyms
Not Available
External IDs
  • P-57AS3
  • P57
  • P57AS3
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Pharmacology

Indication

Investigated for use/treatment in obesity.

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
870A6Q6XVJ
CAS number
384329-61-7
InChI Key
CBMQKMMZBOSHHP-VXXSQTRDSA-N
InChI
InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/b23-12+/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1
IUPAC Name
(1S,3aS,3bR,7S,9aR,9bS,11R,11aS)-1-acetyl-7-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl (2E)-2-methylbut-2-enoate
SMILES
[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])C[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)[C@H](CC[C@]21O)C(C)=O)O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@H](OC)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1

References

General References
Not Available
ChemSpider
8138385
ZINC
ZINC000255201631
Wikipedia
P57

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00769 mg/mLALOGPS
logP4ALOGPS
logP5.04Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.29Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area187.13 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity224.39 m3·mol-1Chemaxon
Polarizability97.44 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0302201490-e2038942958b0e73df62
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0200-0101550390-9ed0084f4187debaf9ba
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0901102130-5ede774b17fe2c952dc1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-005a-6906100230-af9d5360dc64a2f53f5a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06u2-2900250340-f8ee4e41758375c72cfc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0900030120-d5ca631da9da32ba0b27
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-314.5256391
predicted
DarkChem Lite v0.1.0
[M-H]-311.4967391
predicted
DarkChem Lite v0.1.0
[M+H]+312.8196391
predicted
DarkChem Lite v0.1.0
[M+Na]+315.3043391
predicted
DarkChem Lite v0.1.0

Drug created at March 19, 2008 16:37 / Updated at June 12, 2020 16:52