Birinapant
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Birinapant
- DrugBank Accession Number
- DB11782
- Background
Birinapant has been investigated for the treatment of Myelodysplastic Syndrome (MDS) and Chronic Myelomonocytic Leukemia (CMML).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 806.957
Monoisotopic: 806.429087881 - Chemical Formula
- C42H56F2N8O6
- Synonyms
- Birinapant
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!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 / 3-alkylindoles / N-acylpyrrolidines / Substituted pyrroles / Aryl fluorides / Benzenoids / Tertiary carboxylic acid amides / Heteroaromatic compounds show 9 more
- Substituents
- 3-alkylindole / Alanine or derivatives / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl fluoride show 29 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6O4Z07B57R
- CAS number
- 1260251-31-7
- InChI Key
- PKWRMUKBEYJEIX-DXXQBUJASA-N
- InChI
- InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
- IUPAC Name
- (2S)-N-[(2S)-1-[(2R,4S)-2-[(6,6'-difluoro-3'-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H,1'H-[2,2'-biindole]-3-yl)methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
- SMILES
- CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1CC1=C(NC2=CC(F)=CC=C12)C1=C(C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)C2=CC=C(F)C=C2N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 49836020
- PubChem Substance
- 347828132
- ChemSpider
- 27444380
- BindingDB
- 50071920
- ChEMBL
- CHEMBL3039522
- ZINC
- ZINC000096941868
- PDBe Ligand
- GT6
- PDB Entries
- 4kmp
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Abdominal wall neoplasm / Epithelial Ovarian Cancer / Fallopian Tube Neoplasms 1 2 Terminated Treatment Chronic Myelomonocytic Leukemia / Myelodysplastic Syndrome 1 1 Completed Treatment Cancer 1 1 Completed Treatment Relapsed Epithelial Ovarian Cancer / Relapsed Fallopian Tube Cancer / Relapsed Primary Peritoneal Cancer 1 1 Recruiting Treatment Acute Myeloid Leukemia / Chondrosarcomas / Chronic Lymphocytic Leukemia / Colorectal Cancer / Non-Hodgkin's Lymphoma (NHL) / Sarcomas / Small Lymphocytic Lymphoma / Solid Tumors 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 0.0352 mg/mL ALOGPS logP 2.21 ALOGPS logP 1.62 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.28 Chemaxon pKa (Strongest Basic) 8.9 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 194.92 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 214.65 m3·mol-1 Chemaxon Polarizability 86.23 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 272.98846 predictedDeepCCS 1.0 (2019) [M+H]+ 274.78293 predictedDeepCCS 1.0 (2019) [M+Na]+ 281.0411 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:47 / Updated at February 21, 2021 18:53