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BMS-863233

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Data Packages
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Identification

Generic Name
BMS-863233
DrugBank Accession Number
DB12357
Background

BMS-863233 has been investigated for the treatment of Refractory Hematologic Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 289.717
Monoisotopic: 289.06180435
Chemical Formula
C14H12ClN3O2
Synonyms
Not Available
External IDs
  • BMS 863233
  • BMS-863233
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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
TargetActionsOrganism
ACell division cycle 7-related protein kinase
modulator
Humans
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
Not Available
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
BMS-863233 hydrochlorideJG305JRH1Z1169562-71-3UNDKJUKLBNARIZ-FVGYRXGTSA-N

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzofurans
Sub Class
Not Available
Direct Parent
Benzofurans
Alternative Parents
Pyrimidones / Aralkylamines / Benzenoids / Aryl chlorides / Vinylogous amides / Pyrrolidines / Heteroaromatic compounds / Furans / Oxacyclic compounds / Dialkylamines
show 5 more
Substituents
Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Benzofuran / Furan / Heteroaromatic compound
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8QK62S7492
CAS number
1169558-38-6
InChI Key
JJWLXRKVUJDJKG-VIFPVBQESA-N
InChI
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
IUPAC Name
12-chloro-4-[(2S)-pyrrolidin-2-yl]-8-oxa-3,5-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILES
[H][C@]1(CCCN1)C1=NC2=C(OC3=C2C=C(Cl)C=C3)C(=O)N1

References

General References
Not Available
PubChem Compound
57899889
PubChem Substance
347828610
ChemSpider
28508270
BindingDB
50383714
ChEMBL
CHEMBL2030402
ZINC
ZINC000084668615
PDBe Ligand
0SX
PDB Entries
4f9c / 6ya6

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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1, 2TerminatedTreatmentAdvanced Solid Cancers / Metastatic Cancer1somestatusstop reasonjust information to hide
1, 2TerminatedTreatmentRefractory Hematologic Cancer1somestatusstop reasonjust information to hide

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 Solubility0.168 mg/mLALOGPS
logP1.82ALOGPS
logP0.63Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.49Chemaxon
pKa (Strongest Basic)9.47Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.63 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity76.33 m3·mol-1Chemaxon
Polarizability28.93 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01di-9170000000-ccab62eabb87c7351540
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-bd273990f325adf292fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0190000000-185fb1084caf4af1ffbf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-eb59c844c091ba2063e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-8910000000-3dcdaec871cae5c1775d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-1590000000-57a195c0419f791828e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9640000000-15914ded2b8aa9868581
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]-161.53984
predicted
DeepCCS 1.0 (2019)
[M+H]+163.89784
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.32759
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Cell division cycle 7-related protein kinase
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Modulator
General Function
Kinase involved in initiation of DNA replication. Phosphorylates critical substrates that regulate the G1/S phase transition and initiation of DNA replication, such as MCM proteins and CLASPIN
Specific Function
ATP binding
Gene Name
CDC7
Uniprot ID
O00311
Uniprot Name
Cell division cycle 7-related protein kinase
Molecular Weight
63887.645 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 20, 2016 22:04 / Updated at August 26, 2024 19:23