PG-701

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

Identification

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Name
PG-701
Accession Number
DB12252
Type
Small Molecule
Groups
Investigational
Description

Hydroxytriptolide has been investigated for the treatment of Rheumatoid Arthritis.

Structure
Thumb
Synonyms
  • Hydroxytriptolide
  • LLDT-8
External IDs
J1.909.854K
Categories
Not Available
UNII
XT5J6G12EH
CAS number
583028-68-6
Weight
Average: 376.405
Monoisotopic: 376.152203113
Chemical Formula
C20H24O7
InChI Key
OKRSVUYYCJPECG-LFGMFVMYSA-N
InChI
InChI=1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3/t11-,12-,13-,15+,16-,17+,18-,19+,20+/m0/s1
IUPAC Name
(1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-dihydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one
SMILES
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@@]3(O)C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O

Pharmacology

Indication
Not Available
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
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

General References
Not Available
External Links
PubChem Compound
10317383
PubChem Substance
347828527
ChemSpider
8492847
ChEMBL
CHEMBL3358841

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Unknown StatusTreatmentRheumatoid Arthritis1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility3.04 mg/mLALOGPS
logP0.45ALOGPS
logP0.25ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)12.07ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area104.35 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.59 m3·mol-1ChemAxon
Polarizability37.8 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxepanes
Sub Class
Not Available
Direct Parent
Oxepanes
Alternative Parents
Butenolides / Tertiary alcohols / Enoate esters / Secondary alcohols / Lactones / Cyclic alcohols and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Epoxides / Dialkyl ethers
show 3 more
Substituents
Oxepane / 2-furanone / Cyclic alcohol / Dihydrofuran / Alpha,beta-unsaturated carboxylic ester / Enoate ester / Tertiary alcohol / Carboxylic acid ester / Lactone / Secondary alcohol
show 13 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:43 / Updated on June 04, 2019 07:34