NAV

MK-1496

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
3D
Similar Structures
Weight
Average: 236.359
Monoisotopic: 236.188863401
Chemical Formula
C14H24N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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
PubChem Compound
67313626
PubChem Substance
347828949
ChemSpider
28424184
ZINC
ZINC000118274793

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMalignant / Neoplasm1

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 Solubility0.461 mg/mLALOGPS
logP1.76ALOGPS
logP1.5Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)14.11Chemaxon
pKa (Strongest Basic)9.91Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area58.28 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity71.97 m3·mol-1Chemaxon
Polarizability28.39 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0f79-8910000000-e5dfea1834cf75cbf85e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-491614568d98bdf65c32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-c6783083c475dfc40036
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1490000000-11e2096f7f420686b7ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-23c7e9a9cf9dae43c905
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-3910000000-c41e894dd32799e5842a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr5-6940000000-2eb0c500105bf9638fae
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.66231
predicted
DeepCCS 1.0 (2019)
[M+H]+166.05794
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.09438
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:05 / Updated at June 12, 2020 16:53