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
Structure for LY-3039478 (DB12050)
- Weight
- Average: 464.445
Monoisotopic: 464.167139726 - Chemical Formula
- C22H23F3N4O4
- Synonyms
- Not Available
- External IDs
- LY3039478
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 71236992
- PubChem Substance
- 347828361
- ChemSpider
- 29315056
- ChEMBL
- CHEMBL2338397
- ZINC
- ZINC000095586643
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Active Not Recruiting Treatment Advanced Solid Tumors 1 1 Completed Basic Science Healthy Subjects (HS) 3 1 Completed Treatment Breast Cancer / Cholangiocarcinoma / Colon Cancer / Soft Tissue Sarcoma / Solid Tumors 1 1 Completed Treatment Lymphoma / Metastatic Cancer / Neoplasm 1 1 Suspended Treatment Recurrent Plasma Cell Myeloma / Refractory Plasma Cell Myeloma 1 1, 2 Completed Treatment T-cell Acute Lymphoblastic Leukemia / T-cell Lymphoblastic Lymphoma 1
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
Property Value Source Water Solubility 0.0994 mg/mL ALOGPS logP 1.39 ALOGPS logP 1.07 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 11.41 Chemaxon pKa (Strongest Basic) 2.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.63 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 112.03 m3·mol-1 Chemaxon Polarizability 43.07 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 21:15 / Updated at June 12, 2020 16:53