MK-1496
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- MK-1496
- DrugBank Accession Number
- DB12763
- Background
MK-1496 has been used in trials studying the treatment of Neoplasms and Malignant.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 236.359
Monoisotopic: 236.188863401 - Chemical Formula
- C14H24N2O
- Synonyms
- Not Available
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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Aralkylamines
- Alternative Parents
- Benzene and substituted derivatives / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Monoalkylamines / Hydrocarbon derivatives / Aromatic alcohols
- Substituents
- 1,2-aminoalcohol / Alcohol / Aralkylamine / Aromatic alcohol / Aromatic homomonocyclic compound / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CS17H9370C
- CAS number
- 1037254-47-9
- InChI Key
- KUHBBYPXWKYKKR-GXFFZTMASA-N
- InChI
- InChI=1S/C14H24N2O/c1-10(15)11-5-7-12(8-6-11)13(17)9-16-14(2,3)4/h5-8,10,13,16-17H,9,15H2,1-4H3/t10-,13+/m0/s1
- IUPAC Name
- (1S)-1-{4-[(1S)-1-aminoethyl]phenyl}-2-(tert-butylamino)ethan-1-ol
- SMILES
- C[C@H](N)C1=CC=C(C=C1)[C@H](O)CNC(C)(C)C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 67313626
- PubChem Substance
- 347828949
- ChemSpider
- 28424184
- ZINC
- ZINC000118274793
Clinical Trials
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 0.461 mg/mL ALOGPS logP 1.76 ALOGPS logP 1.5 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 14.11 Chemaxon pKa (Strongest Basic) 9.91 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 58.28 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 71.97 m3·mol-1 Chemaxon Polarizability 28.39 Å3 Chemaxon Number of Rings 1 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 GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f79-8910000000-e5dfea1834cf75cbf85e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-491614568d98bdf65c32 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-c6783083c475dfc40036 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1490000000-11e2096f7f420686b7ad Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-23c7e9a9cf9dae43c905 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pb9-3910000000-c41e894dd32799e5842a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fr5-6940000000-2eb0c500105bf9638fae 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]- 163.66231 predictedDeepCCS 1.0 (2019) [M+H]+ 166.05794 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.09438 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:05 / Updated at June 12, 2020 16:53