NAV

Alethine

Identification

Generic Name
Alethine
DrugBank Accession Number
DB05800
Background

Alethine is studied in the treatment of cancer. It belongs to a family of chemicals called disulfides. It is a low molecular weight disulfide that has been shown to exhibit in vivo antitumor activity in murine myeloma and melanoma models.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 294.437
Monoisotopic: 294.118417348
Chemical Formula
C10H22N4O2S2
Synonyms
  • Beta alethine
  • Beta-alanyl cysteamine disulfide
  • Beta-alethine
  • Betathine
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Pharmacology

Indication

Investigated for use/treatment in blood (blood forming organ disorders, unspecified), lymphoma (unspecified), and multiple myeloma.

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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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International/Other Brands
Beta LT

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
Secondary carboxylic acid amides / Dialkyldisulfides / Sulfenyl compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Dialkyldisulfide / Hydrocarbon derivative / Organic disulfide / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LY583605Y8
CAS number
646-08-2
InChI Key
WELIVEBWRWAGOM-UHFFFAOYSA-N
InChI
InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)
IUPAC Name
3-amino-N-(2-{[2-(3-aminopropanamido)ethyl]disulfanyl}ethyl)propanamide
SMILES
NCCC(=O)NCCSSCCNC(=O)CCN

References

General References
  1. Dunn TM, Wormsley S, Taub FE, Pontzer CH: Increased T cell cytotoxicity by Betathine-induced upregulation of TNFalpha. Int J Immunopharmacol. 2000 Mar;22(3):213-27. [Article]
  2. Knight GD, Mann PL, Laubscher KH, Scallen TJ: Seemingly diverse activities of beta-alethine. Cancer Res. 1994 Nov 1;54(21):5636-42. [Article]
PubChem Compound
69532
PubChem Substance
175427035
ChemSpider
62736
ChEMBL
CHEMBL1183627

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Unknown StatusTreatmentLymphoma2
1, 2Unknown StatusTreatmentMultiple Myeloma and Plasma Cell Neoplasm / Precancerous Conditions1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.64 mg/mLALOGPS
logP-0.77ALOGPS
logP-2.5Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.3Chemaxon
pKa (Strongest Basic)9.43Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area110.24 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity78.22 m3·mol-1Chemaxon
Polarizability32.71 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9664
Blood Brain Barrier+0.9721
Caco-2 permeable-0.6245
P-glycoprotein substrateNon-substrate0.7408
P-glycoprotein inhibitor INon-inhibitor0.6714
P-glycoprotein inhibitor IINon-inhibitor0.9566
Renal organic cation transporterNon-inhibitor0.8512
CYP450 2C9 substrateNon-substrate0.9074
CYP450 2D6 substrateNon-substrate0.7697
CYP450 3A4 substrateNon-substrate0.7417
CYP450 1A2 substrateNon-inhibitor0.7767
CYP450 2C9 inhibitorNon-inhibitor0.8687
CYP450 2D6 inhibitorNon-inhibitor0.9088
CYP450 2C19 inhibitorNon-inhibitor0.8585
CYP450 3A4 inhibitorNon-inhibitor0.8731
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9077
Ames testAMES toxic0.6085
CarcinogenicityNon-carcinogens0.7157
BiodegradationReady biodegradable0.5435
Rat acute toxicity2.1253 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9467
hERG inhibition (predictor II)Non-inhibitor0.8221
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00e9-9610000000-d6d8ca1fe4f779543e5b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-0c656644f0bfa4061e39
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dj-0690000000-93ce375165d23ed23f9a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01vk-6900000000-985ce56ed6fab421f087
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00or-8900000000-bb0bd9c532a8fa150fcf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-3a7a69c1be747f7a4a27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05di-9520000000-a5a3f0c55a568da6a580
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]-157.14308
predicted
DeepCCS 1.0 (2019)
[M+H]+159.50107
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.65665
predicted
DeepCCS 1.0 (2019)

Drug created at November 18, 2007 18:27 / Updated at January 14, 2023 19:02