2X-121
Star0
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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 35308197
- BindingDB
- 139658
- ChEMBL
- CHEMBL3644587
- ZINC
- ZINC000059277233
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Active Not Recruiting Treatment Metastatic Breast Cancer 1 2 Recruiting Treatment Advanced Ovarian Cancer 1 1 Recruiting Treatment Advanced Solid Tumors 1 1, 2 Completed Treatment Advanced Melanoma / Low-Grade B-cell Lymphoma / Malignant Solid Neoplasms / Ovarian Cancer / Triple-Negative Breast Cancer 1 1, 2 Withdrawn Treatment Breast Cancer 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
Property Value Source Water Solubility 0.284 mg/mL ALOGPS logP 1.56 ALOGPS logP 1.68 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 9.47 Chemaxon pKa (Strongest Basic) 5.14 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 69.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 93.52 m3·mol-1 Chemaxon Polarizability 33.45 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-67df738282377f219cb0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0309000000-3914071818817f596067 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0219000000-fd3db4ba30c1ee80e1e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0239000000-9f103cb0141cd5e04330 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0941000000-1942846ee0788f57ab65 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0cdl-3960000000-0ca9abc5784d4600b5f1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at December 15, 2020 18:03 / Updated at December 20, 2020 03:36