NAV

LY-3039478

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

Identification

Generic Name
LY-3039478
DrugBank Accession Number
DB12050
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 464.445
Monoisotopic: 464.167139726
Chemical Formula
C22H23F3N4O4
Synonyms
Not Available
External IDs
  • LY3039478
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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 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
Alanine or derivatives / Alcohol / Alkanolamine / Alkyl fluoride / Alkyl halide / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
923X28214S
CAS number
1421438-81-4
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

References

General References
Not Available
PubChem Compound
71236992
PubChem Substance
347828361
ChemSpider
29315056
ChEMBL
CHEMBL2338397
ZINC
ZINC000095586643

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers (HV)3
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentBreast Cancer / Cholangiocarcinoma / Colon Cancer / Soft Tissue Sarcoma / Solid Tumors1
1CompletedTreatmentLymphoma / Metastatic Cancer / Neoplasm1
1TerminatedTreatmentRecurrent 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 Solubility0.0994 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/MSsplash10-014j-0000900000-bd59b6add6597eb05394
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0002900000-3123b3281cd1aee2e73f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bj-0061900000-51b2c0d0f649f8e2edf2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0165900000-435ade41f7b75e2b156c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abj-0079100000-1823668a8b6ca0c50a14
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v4i-4940200000-1cd48b79699f20d4ce0f
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]-198.02962
predicted
DeepCCS 1.0 (2019)
[M+H]+200.4252
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.33772
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:15 / Updated at June 12, 2020 16:53