NAV

Litronesib

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

Identification

Generic Name
Litronesib
DrugBank Accession Number
DB11861
Background

Litronesib has been used in trials studying the treatment of Solid Tumors, Ovarian Cancer, Gastric Cancer, Prostate Cancer, and Acute Leukaemia, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 511.7
Monoisotopic: 511.228697039
Chemical Formula
C23H37N5O4S2
Synonyms
  • Litronesib
External IDs
  • KF 89617
  • KF-89617
  • KF89617
  • LY 2523355
  • LY-2523355
  • LY2523355
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Pharmacology

Indication

Not Available

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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Organosulfonamides / Organic sulfonamides / Thiadiazolines / Aminosulfonyl compounds / Amino acids and derivatives / Dialkylamines / Azacyclic compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid derivative / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6611F8KYCV
CAS number
910634-41-2
InChI Key
YVAFBXLHPINSIK-QHCPKHFHSA-N
InChI
InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1
IUPAC Name
N-[(5R)-4-(2,2-dimethylpropanoyl)-5-{[2-(ethylamino)ethanesulfonamido]methyl}-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILES
CCNCCS(=O)(=O)NC[C@]1(SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
25167017
PubChem Substance
347828200
ChemSpider
28528996
ChEMBL
CHEMBL2105661
ZINC
ZINC000056898863

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentColorectal Cancer / Esophageal Cancer / Gastric Cancer / Head And Neck Cancer / Non-Small Cell Lung Cancer (NSCLC) / Ovarian Cancer / Prostate Cancer1
2CompletedTreatmentMetastatic Breast Cancer1
2CompletedTreatmentSmall Cell Lung Cancer (SCLC)1
1CompletedTreatmentAdvanced Malignant Neoplasm1
1CompletedTreatmentAdvanced Malignant Neoplasm / Metastatic 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 Solubility0.0162 mg/mLALOGPS
logP2.99ALOGPS
logP3.44Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.35Chemaxon
pKa (Strongest Basic)9.2Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area119.97 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity135.4 m3·mol-1Chemaxon
Polarizability55.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-03di-0000090000-4d67accc499d68d2748c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000190000-96e21f9dfea1daf0a67c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-4411890000-cd04587090796dd85846
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-2984260000-3ca8af3679618240b279
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05oy-2139400000-9ae82014f94dc12d1f07
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fba-4931100000-412a0d866caf2c391969
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.56007
predicted
DeepCCS 1.0 (2019)
[M+H]+212.95566
predicted
DeepCCS 1.0 (2019)
[M+Na]+218.86818
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:54 / Updated at February 21, 2021 18:53