MK-3118

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
MK-3118
Accession Number
DB12471
Type
Small Molecule
Groups
Investigational
Description

SCY-078 has been used in trials studying the treatment of Mycoses, Candidemia, Candidiasis, Invasive, and Vulvovaginal Candidiasis.

Structure
Thumb
Synonyms
Not Available
External IDs
SCY-078
Categories
UNII
A92JFM5XNU
CAS number
1207753-03-4
Weight
Average: 730.051
Monoisotopic: 729.519305657
Chemical Formula
C44H67N5O4
InChI Key
BODYFEUFKHPRCK-ZCZMVWJSSA-N
InChI
InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1
IUPAC Name
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid
SMILES
CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C)COC[C@@]4(C[C@H]([C@@H]5OC[C@](C)(N)C(C)(C)C)N4N=CN=C4C4=CC=NC=C4)C3=CC[C@@]2(C)[C@@H]1C(O)=O

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
46871657
PubChem Substance
347828709
ChemSpider
64873335

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCandida Vulvovaginitis1
2CompletedTreatmentCandidemia / Candidiasis, Invasive / Mycoses1
2CompletedTreatmentVulvovaginal Candidiasis1
2RecruitingTreatmentPulmonary Invasive Aspergillosis1
3RecruitingTreatmentCandida Vulvovaginitis2
3RecruitingTreatmentCandidemia / Candidiasis, Invasive1
3RecruitingTreatmentInvasive Candidiases / Mucocutaneous candida infection1

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 Solubility0.000346 mg/mLALOGPS
logP3.28ALOGPS
logP4.9ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.4ChemAxon
pKa (Strongest Basic)9.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area125.38 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity230.85 m3·mol-1ChemAxon
Polarizability84.95 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 hydroxysteroids. These are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Hydroxysteroids
Direct Parent
Hydroxysteroids
Alternative Parents
Sesquiterpenoids / Naphthopyrans / Pyridyl-1,2,4-triazoles / Naphthalenes / Pyrans / Oxanes / Triazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives
show 8 more
Substituents
15-hydroxysteroid / Hydroxysteroid / Sesquiterpenoid / Naphthopyran / Pyridyltriazole / Pyridyl-1,2,4-triazole / Naphthalene / Oxane / Pyran / Pyridine
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:30 / Updated on June 04, 2019 07:38