NAV

Osugacestat

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

Identification

Generic Name
Osugacestat
DrugBank Accession Number
DB12006
Background

Osugacestat (BMS-906024) has been used in trials studying the treatment of Cancer, Lymphoblastic Leukemia, Acute T-cell, and Precursor T-Cell Lymphoblastic Lymphoma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 556.509
Monoisotopic: 556.190909691
Chemical Formula
C26H26F6N4O3
Synonyms
  • (2R,3S)-N1-((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide
  • Butanediamide, N1-((3S)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluorophenyl)-, (2R,3S)-
External IDs
  • AL-101
  • AL101
  • BM-0018
  • BM0018
  • BMS 906024
  • BMS-906024
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids and derivatives
Alternative Parents
1,4-benzodiazepines / Benzene and substituted derivatives / N-acyl amines / Tertiary carboxylic acid amides / Secondary carboxylic acid amides / Ketimines / Lactams / Primary carboxylic acid amides / Azacyclic compounds / Propargyl-type 1,3-dipolar organic compounds
show 6 more
Substituents
1,4-benzodiazepine / Alkyl fluoride / Alkyl halide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodiazepine / Carbonyl group / Carboxamide group / Fatty acyl
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
DRL23N424R
CAS number
1401066-79-2
InChI Key
AYOUDDAETNMCBW-GSHUGGBRSA-N
InChI
InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1
IUPAC Name
(2R,3S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILES
CN1C2=CC=CC=C2C(=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)C1=O)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
66550890
PubChem Substance
347828324
ChemSpider
28536138
ChEBI
131164
ChEMBL
CHEMBL4297269
ZINC
ZINC000100285156
Wikipedia
BMS-906024

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAdenoid Cystic Carcinoma1
2TerminatedTreatmentTriple-Negative Breast Cancer1
1CompletedTreatmentCancer2
1CompletedTreatmentHealthy Subjects (HS)1
1CompletedTreatmentPrecursor T-Cell Lymphoblastic Lymphoma / T-cell Acute Lymphoblastic Leukemia1

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 Solubility0.00812 mg/mLALOGPS
logP3.03ALOGPS
logP4.16Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.04Chemaxon
pKa (Strongest Basic)0.096Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area104.86 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity129.14 m3·mol-1Chemaxon
Polarizability50.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-0btc-0030090000-91c6c3f18997920c115d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0031190000-9e698facec83bb5ff714
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1091110000-2bb60740d725c3153674
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ap3-0040090000-dbdae8f9c1f6c8d1e830
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0n2l-1591410000-bc8908a21dc77bc87532
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kte-2569310000-e25a62f1b393e1dae67b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.06613
predicted
DeepCCS 1.0 (2019)
[M+H]+217.96155
predicted
DeepCCS 1.0 (2019)
[M+Na]+223.72067
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:10 / Updated at December 01, 2022 11:27