XR5944
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- XR5944
- DrugBank Accession Number
- DB06364
- Background
XR5944 is a DNA bis-intercalating anticancer drug. It has both intercalating and antineoplastic activities.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 586.7
Monoisotopic: 586.280472367 - Chemical Formula
- C34H34N8O2
- Synonyms
- Not Available
- External IDs
- MLN944
- XR 5944
- XR-5944
- XR5944
Pharmacology
- Indication
Investigated for use/treatment in solid tumors.
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- Pharmacodynamics
Not Available
- Mechanism of action
XR5944 is a novel DNA targeting agent that in preclinical studies has demonstrated a high level of anti-tumor activity, both in vitro and in vivo, against a number of human tumor models. In human tumor xenograft models, treatment with XR5944 caused both partial and complete regression of large established tumors.
- 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
- LJH9XG66Q9
- CAS number
- 343247-32-5
- InChI Key
- SFOADSRLCHRTKT-UHFFFAOYSA-N
- InChI
- InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)
- IUPAC Name
- 9-methyl-N-(2-{[2-({2-[(9-methylphenazin-1-yl)formamido]ethyl}amino)ethyl]amino}ethyl)phenazine-1-carboxamide
- SMILES
- [H]N(CCN([H])CCN([H])C(=O)C1=CC=CC2=NC3=CC=CC(C)=C3N=C12)CCN([H])C(=O)C1=CC=CC2=NC3=CC=CC(C)=C3N=C12
References
- General References
- Di Nicolantonio F, Knight LA, Whitehouse PA, Mercer SJ, Sharma S, Charlton PA, Norris D, Cree IA: The ex vivo characterization of XR5944 (MLN944) against a panel of human clinical tumor samples. Mol Cancer Ther. 2004 Dec;3(12):1631-7. [Article]
- External Links
- ChemSpider
- 388219
- ChEMBL
- CHEMBL30424
- ZINC
- ZINC000022453042
- PDBe Ligand
- XR2
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00207 mg/mL ALOGPS logP 2.94 ALOGPS logP 4.4 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 14.34 Chemaxon pKa (Strongest Basic) 9.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.82 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 167.83 m3·mol-1 Chemaxon Polarizability 65.93 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 231.6122223 predictedDarkChem Lite v0.1.0 [M-H]- 231.2943 predictedDeepCCS 1.0 (2019) [M+H]+ 230.6628223 predictedDarkChem Lite v0.1.0 [M+H]+ 233.68987 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.2633223 predictedDarkChem Lite v0.1.0 [M+Na]+ 239.60237 predictedDeepCCS 1.0 (2019)
Drug created at March 19, 2008 16:27 / Updated at June 12, 2020 16:52