CT-2584

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

Identification

Generic Name
CT-2584
DrugBank Accession Number
DB13098
Background

CT-2584 has been used in trials studying the treatment of Prostate Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 533.802
Monoisotopic: 533.430490651
Chemical Formula
C30H55N5O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
CT-2584 mesylate6YX1G1VY8K353525-62-9Not applicable

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Xanthines
Alternative Parents
6-oxopurines / Alkaloids and derivatives / Pyrimidones / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / 1,2-aminoalcohols
show 4 more
Substituents
1,2-aminoalcohol / 6-oxopurine / Alcohol / Alkaloid or derivatives / Amine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
67E5N3R22H
CAS number
166981-13-1
InChI Key
MZNMZWZGUGFQJP-UHFFFAOYSA-N
InChI
InChI=1S/C30H55N5O3/c1-4-5-6-7-8-9-10-13-16-19-22-31-24-26(36)21-18-15-12-11-14-17-20-23-35-29(37)27-28(32-25-33(27)2)34(3)30(35)38/h25-26,31,36H,4-24H2,1-3H3
IUPAC Name
1-[11-(dodecylamino)-10-hydroxyundecyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CCCCCCCCCCCCNCC(O)CCCCCCCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

References

General References
Not Available
Human Metabolome Database
HMDB0250557
PubChem Compound
3081346
PubChem Substance
347829222
ChemSpider
2338968
ChEMBL
CHEMBL4297274

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentProstate 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 Solubility0.000453 mg/mLALOGPS
logP5.92ALOGPS
logP6.58Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)14.9Chemaxon
pKa (Strongest Basic)10.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area90.7 Å2Chemaxon
Rotatable Bond Count23Chemaxon
Refractivity156.32 m3·mol-1Chemaxon
Polarizability68.13 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-00lr-2207490000-42b9448d6697204f8725
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0001090000-ca1a0795ccad845c6dcb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bu0-4903130000-e85e40cc7d4eb40077de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-7719520000-17a094e902f10e854455
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-9707500000-1f8da7ca47ccb09a2476
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053u-9632000000-27a6b533d2c94becd17e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-235.49117
predicted
DeepCCS 1.0 (2019)
[M+H]+239.04202
predicted
DeepCCS 1.0 (2019)
[M+Na]+247.8571
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 03:02 / Updated at December 13, 2022 10:46