MSX-122
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- MSX-122
- DrugBank Accession Number
- DB12715
- Background
MSX-122 has been used in trials studying the treatment of Solid Tumors.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 292.346
Monoisotopic: 292.143644539 - Chemical Formula
- C16H16N6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UC-X-C chemokine receptor type 4 antagonistpartial antagonistHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzylamines
- Direct Parent
- Benzylamines
- Alternative Parents
- Aminopyrimidines and derivatives / Heteroaromatic compounds / Azacyclic compounds / Hydrocarbon derivatives / Amines
- Substituents
- Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzylamine / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 69D634Q702
- CAS number
- 897657-95-3
- InChI Key
- PXZXYRKDDXKDTK-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
- IUPAC Name
- N-[(4-{[(pyrimidin-2-yl)amino]methyl}phenyl)methyl]pyrimidin-2-amine
- SMILES
- C(NC1=NC=CC=N1)C1=CC=C(CNC2=NC=CC=N2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11687907
- PubChem Substance
- 347828913
- ChemSpider
- 9862634
- BindingDB
- 194510
- ChEMBL
- CHEMBL3545330
- ZINC
- ZINC000038247771
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Suspended Treatment Solid Tumors 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 0.0106 mg/mL ALOGPS logP 2.28 ALOGPS logP 1.88 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 14.36 Chemaxon pKa (Strongest Basic) 3.68 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 75.62 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 88.89 m3·mol-1 Chemaxon Polarizability 32.32 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-1920000000-355bc5ba6bc35a73f5ba Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0290000000-975f4318ba7afb25d433 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0910000000-7714fc531c53d0c09358 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-01e8ce66dccde68bfbe3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9720000000-1cf99fb15853256bda70 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0007-9350000000-037ae01f6e22fd35d85c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f83-2980000000-805c77efa2936dd688dc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.34215 predictedDeepCCS 1.0 (2019) [M+H]+ 167.70015 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.7933 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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1. DetailsC-X-C chemokine receptor type 4
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- AntagonistPartial antagonist
- General Function
- Virus receptor activity
- Specific Function
- Receptor for the C-X-C chemokine CXCL12/SDF-1 that transduces a signal by increasing intracellular calcium ion levels and enhancing MAPK1/MAPK3 activation. Acts as a receptor for extracellular ubiq...
- Gene Name
- CXCR4
- Uniprot ID
- P61073
- Uniprot Name
- C-X-C chemokine receptor type 4
- Molecular Weight
- 39745.055 Da
References
- Liang Z, Zhan W, Zhu A, Yoon Y, Lin S, Sasaki M, Klapproth JM, Yang H, Grossniklaus HE, Xu J, Rojas M, Voll RJ, Goodman MM, Arrendale RF, Liu J, Yun CC, Snyder JP, Liotta DC, Shim H: Development of a unique small molecule modulator of CXCR4. PLoS One. 2012;7(4):e34038. doi: 10.1371/journal.pone.0034038. Epub 2012 Apr 2. [Article]
Drug created at October 20, 2016 23:46 / Updated at May 05, 2022 15:39