NAV

BMS-214662

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
BMS-214662
DrugBank Accession Number
DB12234
Background

BMS-214662 has been used in trials studying the treatment of Childhood Myelodysplastic Syndromes, Refractory Anemia With Excess Blasts, Recurrent Adult Acute Myeloid Leukemia, Relapsing Chronic Myelogenous Leukemia, and Adult Acute Promyelocytic Leukemia (M3), among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 489.612
Monoisotopic: 489.129316385
Chemical Formula
C25H23N5O2S2
Synonyms
Not Available
External IDs
  • BMS 214662
  • BMS-214662
  • BMS214662
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Pharmacology

Indication

Not Available

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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
BMS-214662 hydrochloride2ZRT8VWQ9J195981-08-9LBPFLNDUCNNGPS-GNAFDRTKSA-N
BMS-214662 mesylateCY68RYB4QI474010-58-7GQZSWQUMYWWKTN-GNAFDRTKSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
1,4-benzodiazepines
Alternative Parents
Dialkylarylamines / Aralkylamines / Organosulfonamides / Benzene and substituted derivatives / Thiophenes / Sulfonyls / Imidazoles / Heteroaromatic compounds / Nitriles / Azacyclic compounds
show 3 more
Substituents
1,4-benzodiazepine / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonitrile / Dialkylarylamine / Heteroaromatic compound
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
L2U9GFD244
CAS number
195987-41-8
InChI Key
OLCWFLWEHWLBTO-HSZRJFAPSA-N
InChI
InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
IUPAC Name
(3R)-3-benzyl-1-[(1H-imidazol-5-yl)methyl]-4-(thiophene-2-sulfonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
SMILES
[H][C@@]1(CC2=CC=CC=C2)CN(CC2=CN=CN2)C2=C(CN1S(=O)(=O)C1=CC=CS1)C=C(C=C2)C#N

References

General References
Not Available
PubChem Compound
448545
PubChem Substance
347828513
ChemSpider
395310
BindingDB
50092365
ChEMBL
CHEMBL351706
ZINC
ZINC000003925649
PDBe Ligand
BMV
PDB Entries
1sa5

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAdult Acute Promyelocytic Leukemia (M3) / Blast phase Chronic myeloid leukemia / Childhood Myelodysplastic Syndromes / Previously treated Myelodysplastic Syndromes (MDS) / Recurrent Adult Acute Lymphoblastic Leukemia (ALL) / Recurrent Adult Acute Myeloid Leukemia / Recurrent Childhood Acute Lymphoblastic Leukemia / Recurrent Childhood Acute Myeloid Leukemia / Refractory Anemia With Excess Blasts in Transformation / Refractory Anemia With Excess of Blasts (RAEB) / Relapsing Chronic Myelogenous Leukemia1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific4
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific / Unspecified Childhood Solid Tumor, Protocol Specific1

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
PropertyValueSource
Water Solubility0.0163 mg/mLALOGPS
logP2.86ALOGPS
logP4.09Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)12.61Chemaxon
pKa (Strongest Basic)6.61Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area93.09 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity133.55 m3·mol-1Chemaxon
Polarizability50.71 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-7b7ce00100d19f13950f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1100900000-2e2c15b173fc2a30d6e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-c92dfa06431c403d7901
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0001900000-d7d4b02fa5d53adebeac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-7556900000-ad33a1cf270025b59d00
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-1143900000-0559b83ce421832c813b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.0070876
predicted
DarkChem Lite v0.1.0
[M-H]-196.08559
predicted
DeepCCS 1.0 (2019)
[M+H]+216.6471876
predicted
DarkChem Lite v0.1.0
[M+H]+198.44357
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.3227876
predicted
DarkChem Lite v0.1.0
[M+Na]+205.38629
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:41 / Updated at June 12, 2020 16:53