Zalypsis

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

Identification

Name
Zalypsis
Accession Number
DB12454
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
PM-00104 / PM00104
Categories
UNII
C21EZR41AY
CAS number
308359-57-1
Weight
Average: 709.719
Monoisotopic: 709.261099685
Chemical Formula
C37H38F3N3O8
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

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
16061448
PubChem Substance
347828695
ChemSpider
17221087

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentMalignant Lymphomas / Tumors, Solid1
2CompletedTreatmentAskin's Tumor of the Chest Wall / Ewing's Sarcoma (ES) / Extraosseous Ewing's Sarcoma (EOE) / Primitive Neuroectodermal Tumors (PNETs)1
2TerminatedTreatmentEndometrial Cancers / Uterine Cervical Cancer1

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

Taxonomy

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
Cinnamic acid amide / Cinnamic acid or derivatives / Benzazocine / Trifluoromethylbenzene / Tetrahydroisoquinoline / Benzodioxole / Anisole / Styrene / Alkyl aryl ether / 1-hydroxy-4-unsubstituted benzenoid
show 34 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:27 / Updated on October 01, 2018 15:15