This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Zalypsis
DrugBank Accession Number
DB12454
Background

Zalypsis has been used in trials studying the treatment of Lymphoma, Solid Tumors, Ewing's Sarcoma, Endometrial Cancer, and Uterine Cervical Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 709.719
Monoisotopic: 709.261099685
Chemical Formula
C37H38F3N3O8
Synonyms
Not Available
External IDs
  • PM-00104
  • PM00104

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzazocines
Direct Parent
Benzazocines
Alternative Parents
Cinnamic acid amides / Trifluoromethylbenzenes / Tetrahydroisoquinolines / Benzodioxoles / Styrenes / Anisoles / 1-hydroxy-4-unsubstituted benzenoids / Alkyl aryl ethers / Aralkylamines / N-methylpiperazines
show 15 more
Substituents
1,4-diazinane / 1-hydroxy-4-unsubstituted benzenoid / Acetal / Alkanolamine / Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Amine / Amino acid or derivatives / Anisole
show 34 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
C21EZR41AY
CAS number
308359-57-1
InChI Key
VPAHZSUNBOYNQY-DLVGLDQCSA-N
InChI
InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1
IUPAC Name
(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-{[(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enamido]methyl}-8,10-dioxa-14,24-diazahexacyclo[14.7.1.0^{2,14}.0^{4,12}.0^{7,11}.0^{18,23}]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-5-yl acetate
SMILES
COC1=C(O)C2=C(C[C@H]3[C@H](O)N4[C@@H](CC5=C([C@@H]4CNC(=O)\C=C\C4=CC=CC(=C4)C(F)(F)F)C4=C(OCO4)C(C)=C5OC(C)=O)[C@@H]2N3C)C=C1C

References

General References
Not Available
PubChem Compound
16061448
PubChem Substance
347828695
ChemSpider
17221087

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAskin's Tumor of the Chest Wall / Ewing's Sarcoma / Extraosseous Ewing's Sarcoma (EOE) / Primitive Neuroectodermal Tumors (PNETs)1
2TerminatedTreatmentEndometrial Cancer / Uterine Cervical Cancer1
1TerminatedTreatmentMalignant Lymphomas / Solid Tumors1

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 Solubility0.0252 mg/mLALOGPS
logP3.33ALOGPS
logP5.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.35ChemAxon
pKa (Strongest Basic)7.15ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.03 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity180.8 m3·mol-1ChemAxon
Polarizability70.93 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
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

Drug created at October 20, 2016 22:27 / Updated at June 12, 2020 16:53