LCL-161

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

Identification

Name
LCL-161
Accession Number
DB12085
Type
Small Molecule
Groups
Investigational
Description

LCL161 has been used in trials studying the treatment of Leukemia, Neoplasms, Solid Tumors, Breast Cancer, and Ovarian Cancer, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
LCL161
Categories
UNII
6TNS415Y3P
CAS number
1005342-46-0
Weight
Average: 500.63
Monoisotopic: 500.225740276
Chemical Formula
C26H33FN4O3S
InChI Key
UFPFGVNKHCLJJO-SSKFGXFMSA-N
InChI
InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
IUPAC Name
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILES
CN[[email protected]@H](C)C(=O)N[[email protected]@H](C1CCCCC1)C(=O)N1CCC[[email protected]]1C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1

Pharmacology

Indication
Not Available
Structured Indications
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
DrugInteractionDrug group
AcetyldigitoxinAcetyldigitoxin may decrease the cardiotoxic activities of LCL-161.Approved
AcetyldigoxinAcetyldigoxin may decrease the cardiotoxic activities of LCL-161.Experimental
BevacizumabBevacizumab may increase the cardiotoxic activities of LCL-161.Approved, Investigational
CabazitaxelThe risk or severity of adverse effects can be increased when Cabazitaxel is combined with LCL-161.Approved
CyclophosphamideCyclophosphamide may increase the cardiotoxic activities of LCL-161.Approved, Investigational
CymarinCymarin may decrease the cardiotoxic activities of LCL-161.Experimental
DeslanosideDeslanoside may decrease the cardiotoxic activities of LCL-161.Approved
DigitoxinDigitoxin may decrease the cardiotoxic activities of LCL-161.Approved, Investigational
DigoxinDigoxin may decrease the cardiotoxic activities of LCL-161.Approved
Digoxin Immune Fab (Ovine)Digoxin Immune Fab (Ovine) may decrease the cardiotoxic activities of LCL-161.Approved
DocetaxelThe risk or severity of adverse effects can be increased when Docetaxel is combined with LCL-161.Approved, Investigational
GitoformateGitoformate may decrease the cardiotoxic activities of LCL-161.Experimental
Lanatoside CLanatoside C may decrease the cardiotoxic activities of LCL-161.Experimental
MetildigoxinMetildigoxin may decrease the cardiotoxic activities of LCL-161.Experimental
OleandrinOleandrin may decrease the cardiotoxic activities of LCL-161.Experimental, Investigational
OuabainOuabain may decrease the cardiotoxic activities of LCL-161.Approved
PaclitaxelThe risk or severity of adverse effects can be increased when Paclitaxel is combined with LCL-161.Approved, Vet Approved
PeruvosidePeruvoside may decrease the cardiotoxic activities of LCL-161.Experimental
ProscillaridinProscillaridin may decrease the cardiotoxic activities of LCL-161.Experimental
TrastuzumabTrastuzumab may increase the cardiotoxic activities of LCL-161.Approved, Investigational
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24737642
PubChem Substance
347828391
ChemSpider
30687709
BindingDB
50441356
ChEMBL
CHEMBL2431768

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentPancreatic Cancer Metastatic1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentNeoplasms1
1CompletedTreatmentTumors, Solid1
1RecruitingTreatmentColorectal Cancer, Non-small Cell Lung Carcinoma (Adenocarcinoma), Triple Negative Breast Cancer / Colorectal Cancers / Non-small Cell Lung Carcinoma (Adenocarcinoma) / Triple Negative Breast Cancer (TNBC)1
1RecruitingTreatmentMultiple Myeloma (MM)1
1, 2RecruitingTreatmentCancer, Ovarian / Lung Cancer Small Cell Lung Cancer (SCLC)1
2CompletedTreatmentCancer, Breast1
2RecruitingTreatmentLeukemias1
2RecruitingTreatmentRecurrent Plasma Cell Myeloma / Refractory Plasma Cell Myeloma1

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 Solubility0.00313 mg/mLALOGPS
logP3.55ALOGPS
logP3.78ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.4 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity132.04 m3·mol-1ChemAxon
Polarizability53 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Aryl-phenylketones / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Benzoyl derivatives / N-acylpyrrolidines / Fluorobenzenes / 2,4-disubstituted thiazoles / Aryl fluorides / Heteroaromatic compounds
show 7 more
Substituents
Alpha-dipeptide / Aryl-phenylketone / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Alanine or derivatives / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Benzoyl / Aryl ketone / N-acylpyrrolidine
show 31 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:19 / Updated on November 09, 2017 05:02