This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- HT-0712
- DrugBank Accession Number
- DB11650
- Background
BLX-028914 has been used in trials studying the treatment and basic science of Allergic Rhinitis and Age-Associated Memory Impairment (AAMI).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for HT-0712 (DB11650)
- Weight
- Average: 393.527
Monoisotopic: 393.230393862 - Chemical Formula
- C25H31NO3
- Synonyms
- Not Available
- External IDs
- BLX-028914
- IPL-455903
- OX-914
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-position of a piperidine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Benzylpiperidines
- Direct Parent
- 3-benzylpiperidines
- Alternative Parents
- Phenylpiperidines / Phenoxy compounds / Methoxybenzenes / Anisoles / Toluenes / Piperidinones / Delta lactams / Alkyl aryl ethers / Secondary carboxylic acid amides / Azacyclic compounds show 4 more
- Substituents
- 3-benzylpiperidine / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Delta-lactam show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2O43FXG9IG
- CAS number
- 617720-02-2
- InChI Key
- ABEJDMOBAFLQNJ-NHCUHLMSSA-N
- InChI
- InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1
- IUPAC Name
- (3S,5S)-5-[3-(cyclopentyloxy)-4-methoxyphenyl]-3-[(3-methylphenyl)methyl]piperidin-2-one
- SMILES
- COC1=CC=C(C=C1OC1CCCC1)[C@H]1CNC(=O)[C@H](CC2=CC(C)=CC=C2)C1
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Age-Associated Memory Impairment (AAMI) 1 2 Completed Treatment Allergic Rhinitis (AR) 1 1 Terminated Basic Science Healthy Elderly Volunteers 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 0.000252 mg/mL ALOGPS logP 4.91 ALOGPS logP 5.04 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) 14.48 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.56 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 115.08 m3·mol-1 Chemaxon Polarizability 45.05 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-004i-0009000000-a7040224d047a90d354b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-e9bbffbf727846d7b19c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0019000000-fee740d89bd0e81b5a89 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0049000000-589ac93d5c12b1658d68 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0597-2159000000-bc4cd0e43e58f5e68c0e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-3239000000-e9048bedd7c084a3a4c8 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]- 190.04059 predictedDeepCCS 1.0 (2019) [M+H]+ 192.39859 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.83304 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:37 / Updated at June 12, 2020 16:53