NAV

Molibresib

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

Identification

Generic Name
Molibresib
DrugBank Accession Number
DB16239
Background

Molibresib is under investigation in clinical trial NCT01943851 (A Dose Escalation Study to Investigate the Safety, Pharmacokinetics (PK), Pharmacodynamics (PD) and Clinical Activity of GSK525762 in Subjects With Relapsed, Refractory Hematologic Malignancies).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 423.9
Monoisotopic: 423.1462027
Chemical Formula
C22H22ClN5O2
Synonyms
  • Bet inhibitor gsk525762
  • Molibresib
External IDs
  • GSK-525762
  • GSK-525762A
  • GSK525762
  • GSK525762A
  • I-BET 762
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
5QIO6SRZ2R
CAS number
1260907-17-2
InChI Key
AAAQFGUYHFJNHI-SFHVURJKSA-N
InChI
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
IUPAC Name
2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-7-yl]-N-ethylacetamide
SMILES
CCNC(=O)C[C@@H]1N=C(C2=CC=C(Cl)C=C2)C2=CC(OC)=CC=C2N2C(C)=NN=C12

References

General References
Not Available
ChemSpider
25060117
ChEBI
95082
ChEMBL
CHEMBL1232461
ZINC
ZINC000058655571
PDBe Ligand
EAM
PDB Entries
2yek / 3p5o / 5dfc / 7aqt

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2CompletedTreatmentNeoplasm1
2WithdrawnTreatmentSolid Tumors1
1CompletedTreatmentCarcinoma, Midline1
1CompletedTreatmentDrug Drug Interaction (DDI) / Neoplasm1
1TerminatedTreatmentNeoplasm1

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 Solubility0.027 mg/mLALOGPS
logP2.53ALOGPS
logP2.57Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.93Chemaxon
pKa (Strongest Basic)4.36Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area81.4 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity127.34 m3·mol-1Chemaxon
Polarizability44.83 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-7db80f59a3d652aec6c5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1002900000-931b3db8e1a7df4d334a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-0009700000-901f8719e73b21e719b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0040-3009000000-a293dc3ce48ec76dfc2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gk9-0009100000-72001fe742bc35e30688
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-053u-9306100000-e709bfc1627e0c1f0bc4
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]-192.97896
predicted
DeepCCS 1.0 (2019)
[M+H]+195.33699
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.43013
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:16 / Updated at February 21, 2021 18:55