S-55746
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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
- S-55746
- DrugBank Accession Number
- DB18365
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 710.831
Monoisotopic: 710.310435088 - Chemical Formula
- C43H42N4O6
- Synonyms
- (S)-N-(4-hydroxyphenyl)-3-(6-(3-(morpholinomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)benzo(d)(1,3)dioxol-5-yl)-n-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
- External IDs
- BCL-201
- BCL201
- S-055746
- S-55746
- S55746
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
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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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W93257I68I
- CAS number
- 1448584-12-0
- InChI Key
- VYXJULKGMXJVGI-XIFFEERXSA-N
- InChI
- InChI=1S/C43H42N4O6/c48-34-15-13-32(14-16-34)47(31-10-2-1-3-11-31)43(50)37-23-39(45-17-7-6-12-38(37)45)35-24-40-41(53-28-52-40)25-36(35)42(49)46-26-30-9-5-4-8-29(30)22-33(46)27-44-18-20-51-21-19-44/h1-5,8-11,13-16,23-25,33,48H,6-7,12,17-22,26-28H2/t33-/m1/s1
- IUPAC Name
- N-(4-hydroxyphenyl)-3-{6-[(3S)-3-[(morpholin-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-2H-1,3-benzodioxol-5-yl}-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
- SMILES
- OC1=CC=C(C=C1)N(C(=O)C1=C2CCCCN2C(=C1)C1=CC2=C(OCO2)C=C1C(=O)N1CC2=CC=CC=C2C[C@H]1CN1CCOCC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 71061435
- BindingDB
- 177786
- ChEMBL
- CHEMBL3958369
- PDBe Ligand
- F3Q
- PDB Entries
- 6gl8 / 6o0o
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Acute Myeloid Leukemia / Myelodysplastic Syndrome 1 1 Completed Treatment B-Cell Non-Hodgkin Lymphoma (NHL) / Chronic Lymphocytic Leukemia / Multiple Myeloma (MM) 1 1 Completed Treatment Follicular Lymphoma, Mantle Cell 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 logP 6.39 Chemaxon pKa (Strongest Acidic) 9.25 Chemaxon pKa (Strongest Basic) 7.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 96.71 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 203 m3·mol-1 Chemaxon Polarizability 77.33 Å3 Chemaxon Number of Rings 9 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
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at September 20, 2023 17:37 / Updated at September 21, 2023 13:10