PG-701
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PG-701
- DrugBank Accession Number
- DB12252
- Background
Hydroxytriptolide has been investigated for the treatment of Rheumatoid Arthritis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 376.405
Monoisotopic: 376.152203113 - Chemical Formula
- C20H24O7
- Synonyms
- Hydroxytriptolide
- LLDT-8
- External IDs
- J1.909.854K
Pharmacology
- Indication
Not Available
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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
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 2-furanone / Alcohol / Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic alcohol / Dialkyl ether / Dihydrofuran show 13 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XT5J6G12EH
- CAS number
- 583028-68-6
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10317383
- PubChem Substance
- 347828527
- ChemSpider
- 8492847
- ChEMBL
- CHEMBL3358841
- ZINC
- ZINC000043203993
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1, 2 Completed Treatment Rheumatoid Arthritis 1
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
Property Value Source Water Solubility 3.04 mg/mL ALOGPS logP 0.45 ALOGPS logP 0.25 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 104.35 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 88.59 m3·mol-1 Chemaxon Polarizability 37.8 Å3 Chemaxon Number of Rings 7 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0009000000-e3a27e1d940e3bec3916 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-1b31704a2c91942772c4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056u-0049000000-39be5f8cdf66de5cfb92 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-71c7a9ebb853dcc35d0b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-2119000000-5716a57bfcbf54073399 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02ta-7749000000-a87750fcf15d0936db7a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.5319 predictedDeepCCS 1.0 (2019) [M+H]+ 178.35681 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.96263 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:43 / Updated at June 12, 2020 16:53