NAV

Bomedemstat

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

Identification

Generic Name
Bomedemstat
DrugBank Accession Number
DB17234
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 519.625
Monoisotopic: 519.275801526
Chemical Formula
C28H34FN7O2
Synonyms
  • Benzamide, n-((1s)-4-(((1r,2s)-2-(4-fluorophenyl)cyclopropyl)amino)-1-((4-methyl-1-piperazinyl)carbonyl)butyl)-4-(1h-1,2,3-triazol-1-yl)-
  • N-((1s)-4-(((1r,2s)-2-(4-fluorophenyl)cyclopropyl)amino)-1-((4-methyl-1-piperazinyl)carbonyl)butyl)-4-(1h-1,2,3-triazol-1-yl)benzamide
External IDs
  • IMG-7289
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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
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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bomedemstat ditosylate2PYF2U9JNF1990504-72-7Not applicable

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Y2T4ALDEAT
CAS number
1990504-34-1
InChI Key
KQKBMHGOHXOHTD-KKUQBAQOSA-N
InChI
InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1
IUPAC Name
N-[(2S)-5-{[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino}-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(1H-1,2,3-triazol-1-yl)benzamide
SMILES
CN1CCN(CC1)C(=O)[C@H](CCCN[C@@H]1C[C@H]1C1=CC=C(F)C=C1)NC(=O)C1=CC=C(C=C1)N1C=CN=N1

References

General References
Not Available
BindingDB
425083
ChEMBL
CHEMBL4297289
Wikipedia
Bomedemstat

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Not Yet RecruitingTreatmentEssential Thrombocythemia (ET) / Myelofibrosis / Polycythemia Vera (PV) / Post Polycythemia Vera Myelofibrosis / Post-essential Thrombocythemia Myelofibrosis (Post-ET MF) / Primary Myelofibrosis (PMF)1
3RecruitingTreatmentEssential Thrombocythemia (ET)1
2Active Not RecruitingTreatmentEssential Thrombocythemia (ET) / Primary Myelofibrosis (PMF)1
2Active Not RecruitingTreatmentPolycythemia Vera (PV)1
2CompletedTreatmentEssential Thrombocythemia (ET)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
PropertyValueSource
Water Solubility0.0376 mg/mLALOGPS
logP1.61ALOGPS
logP2.25Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)15.22Chemaxon
pKa (Strongest Basic)9.34Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.39 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity144.48 m3·mol-1Chemaxon
Polarizability56.5 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-00di-0712490000-a21d90f5c8105f67c8a7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0200390000-47c430a2ddafdadf2cbc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-0201950000-545983b0d7897ff07d3e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fbi-0534940000-7e09f7bde3aaf2f2d25b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0k97-1905720000-d3c075b8b95551fc6867
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1444930000-f7b8f8e5eb7e68341443
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at November 29, 2022 16:59 / Updated at April 27, 2024 13:29