LY-3039478

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
LY-3039478
Accession Number
DB12050
Type
Small Molecule
Groups
Investigational
Description

LY3039478 has been used in trials studying the treatment and basic science of LYMPHOMA, Neoplasms, Solid Tumor, COLON CANCER, and BREAST CANCER, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
LY3039478
Categories
Not Available
UNII
923X28214S
CAS number
1421438-81-4
Weight
Average: 464.445
Monoisotopic: 464.167139726
Chemical Formula
C22H23F3N4O4
InChI Key
YCBAQKQAINQRFW-UGSOOPFHSA-N
InChI
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
IUPAC Name
4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide
SMILES
C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CN=C2N(CCO)C1=O

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
71236992
PubChem Substance
347828361
ChemSpider
29315056
ChEMBL
CHEMBL2338397

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentAdvanced Solid Tumors1
1Active Not RecruitingTreatmentCancer, Breast / Cholangiocarcinomas / Malignant Neoplasm of Colon / Soft Tissue Sarcoma (STS) / Tumors, Solid1
1CompletedBasic ScienceHealthy Volunteers2
1CompletedTreatmentMalignant Lymphomas / Neoplasms / Neoplasms Metastasis1
1RecruitingTreatmentRecurrent Plasma Cell Myeloma / Refractory Plasma Cell Myeloma1
1, 2CompletedTreatmentT-cell Acute Lymphoblastic Leukemia / T-cell Lymphoblastic Lymphoma1

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 Solubility0.0994 mg/mLALOGPS
logP1.39ALOGPS
logP1.07ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)11.41ChemAxon
pKa (Strongest Basic)2.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.63 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity112.03 m3·mol-1ChemAxon
Polarizability43.07 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Benzazepines / Azepines / Pyridines and derivatives / N-acyl amines / Imidolactams / Benzenoids / Tertiary carboxylic acid amides
show 11 more
Substituents
Alpha-dipeptide / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Alanine or derivatives / Benzazepine / N-substituted-alpha-amino acid / Alpha-amino acid or derivatives / Azepine / Fatty amide / N-acyl-amine
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:15 / Updated on June 04, 2019 07:31