This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- BMS-908662
- DrugBank Accession Number
- DB12854
- Background
BMS-908662 has been used in trials studying the treatment of Melanoma and Colorectal Cancer.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for BMS-908662 (DB12854)
- Weight
- Average: 462.89
Monoisotopic: 462.1094828 - Chemical Formula
- C24H19ClN4O4
- Synonyms
- Not Available
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzimidazoles
- Sub Class
- 2-benzimidazolylcarbamic acid esters
- Direct Parent
- 2-benzimidazolylcarbamic acid esters
- Alternative Parents
- Isoindolones / Isoindoles / Toluenes / Chlorobenzenes / Aryl chlorides / Tertiary carboxylic acid amides / Imidazoles / Heteroaromatic compounds / Carbamate esters / Lactams show 6 more
- Substituents
- 2-benzimidazolylcarbamic acid ester / Alkanolamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Carbamic acid ester / Carbonyl group show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DW2NWI3TFN
- CAS number
- 870603-16-0
- InChI Key
- MMNNTJYFHUDSKL-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,32)14-8-10-18-19(11-14)27-22(26-18)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)
- IUPAC Name
- methyl N-{5-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]-1H-1,3-benzodiazol-2-yl}carbamate
- SMILES
- COC(=O)NC1=NC2=CC(=CC=C2N1)C1(O)N(C(=O)C2=CC=CC=C12)C1=CC(Cl)=CC=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 56931136
- PubChem Substance
- 347829013
- ChemSpider
- 32699426
- ChEMBL
- CHEMBL3545027
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Melanoma 1 1, 2 Completed Treatment Colorectal Cancer 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 0.0136 mg/mL ALOGPS logP 3.76 ALOGPS logP 5.22 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.64 Chemaxon pKa (Strongest Basic) 4.15 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 107.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 123.73 m3·mol-1 Chemaxon Polarizability 47.51 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No 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 splash10-03di-0001900000-d6acf46e353f6e5df110 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-d98b71d70a87856d35aa Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-029x-0242900000-5269354f6f65c8636007 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-eccda6985b439648ba9d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0290400000-280ea8c011e70448a0ab Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-07fu-0429700000-a964095e3ec9d04ac603 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]- 196.91731 predictedDeepCCS 1.0 (2019) [M+H]+ 199.31288 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.22539 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:44 / Updated at June 12, 2020 16:53