BMS-911543
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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
- BMS-911543
- DrugBank Accession Number
- DB12591
- Background
BMS-911543 has been used in trials studying the treatment of Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 432.532
Monoisotopic: 432.238607554 - Chemical Formula
- C23H28N8O
- Synonyms
- Not Available
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 pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyrrolopyridines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyridines
- Alternative Parents
- Imidazo-[4,5-c]pyridines / Pyrrole carboxamides / 2-heteroaryl carboxamides / Aminopyridines and derivatives / Substituted pyrroles / N-substituted imidazoles / Imidolactams / Tertiary carboxylic acid amides / Pyrazoles / Heteroaromatic compounds show 5 more
- Substituents
- 2-heteroaryl carboxamide / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7N03P021J8
- CAS number
- 1271022-90-2
- InChI Key
- JCINBYQJBYJGDM-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
- IUPAC Name
- N,N-dicyclopropyl-7-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaene-11-carboxamide
- SMILES
- CCN1C(=CC2=C3N(C)C=NC3=C(NC3=NN(C)C(C)=C3)N=C12)C(=O)N(C1CC1)C1CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 50922691
- PubChem Substance
- 347828810
- ChemSpider
- 29315033
- BindingDB
- 50122318
- ChEMBL
- CHEMBL3545215
- ZINC
- ZINC000100468481
- PDBe Ligand
- 50V
- PDB Entries
- 5cf8
Clinical Trials
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 0.748 mg/mL ALOGPS logP 3.2 ALOGPS logP 2.72 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 11 Chemaxon pKa (Strongest Basic) 4.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.8 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 134.73 m3·mol-1 Chemaxon Polarizability 48.82 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1005900000-a650a5e9730cd2fb1d89 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0019700000-13c0574e9aa2a25a9ffe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1009300000-af0dff4da96d69d8944a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-0029200000-c53d01e50ce4d2b27bfb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-9074500000-c2ea1ee24f89151664d4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-003s-2589200000-26dbefa2f6a1707f92bd Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.560454 predictedDarkChem Lite v0.1.0 [M-H]- 202.17982 predictedDeepCCS 1.0 (2019) [M+H]+ 229.428454 predictedDarkChem Lite v0.1.0 [M+H]+ 204.5754 predictedDeepCCS 1.0 (2019) [M+Na]+ 227.884354 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.554 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:04 / Updated at June 12, 2020 16:53