2X-121

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

Identification

Generic Name
2X-121
DrugBank Accession Number
DB16063
Background

2X-121 is under investigation in clinical trial NCT03562832 (Investigation of Anti-tumour Effect and Tolerability of the PARP Inhibitor 2X-121 in Patients With Metastatic Breast Cancer Selected by the 2X-121 DRP).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 317.352
Monoisotopic: 317.127660123
Chemical Formula
C18H15N5O
Synonyms
Not Available
External IDs
  • 2X-121
  • E-7449
  • E7449

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
9X5A2QIA7C
CAS number
1140964-99-3
InChI Key
JLFSBHQQXIAQEC-UHFFFAOYSA-N
InChI
InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
IUPAC Name
11-[(2,3-dihydro-1H-isoindol-2-yl)methyl]-2,3,10,12-tetraazatricyclo[7.3.1.0^{5,13}]trideca-1,5,7,9(13),10-pentaen-4-one
SMILES
O=C1NN=C2NC(CN3CC4=C(C3)C=CC=C4)=NC3=C2C1=CC=C3

References

General References
Not Available
ChemSpider
35308197
BindingDB
139658
ChEMBL
CHEMBL3644587
ZINC
ZINC000059277233

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentMetastatic Breast Cancer1
2RecruitingTreatmentAdvanced Ovarian Cancer1
1RecruitingTreatmentAdvanced Solid Tumors1
1, 2CompletedTreatmentAdvanced Melanoma / Low-Grade B-cell Lymphoma / Malignant Solid Neoplasms / Ovarian Cancer / Triple-Negative Breast Cancer1
1, 2WithdrawnTreatmentBreast Cancer1

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 Solubility0.284 mg/mLALOGPS
logP1.56ALOGPS
logP1.68Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)9.47Chemaxon
pKa (Strongest Basic)5.14Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.09 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity93.52 m3·mol-1Chemaxon
Polarizability33.45 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-014i-0009000000-67df738282377f219cb0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0309000000-3914071818817f596067
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0219000000-fd3db4ba30c1ee80e1e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0239000000-9f103cb0141cd5e04330
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0941000000-1942846ee0788f57ab65
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cdl-3960000000-0ca9abc5784d4600b5f1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:36