MSX-122

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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UC-X-C chemokine receptor type 4
antagonist
partial antagonist
Humans
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
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
PubChem Compound
11687907
PubChem Substance
347828913
ChemSpider
9862634
BindingDB
194510
ChEMBL
CHEMBL3545330
ZINC
ZINC000038247771

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1SuspendedTreatmentSolid Tumors1

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 Solubility0.0106 mg/mLALOGPS
logP2.28ALOGPS
logP1.88Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.36Chemaxon
pKa (Strongest Basic)3.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.62 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity88.89 m3·mol-1Chemaxon
Polarizability32.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-1920000000-355bc5ba6bc35a73f5ba
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0290000000-975f4318ba7afb25d433
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-7714fc531c53d0c09358
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0190000000-01e8ce66dccde68bfbe3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9720000000-1cf99fb15853256bda70
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9350000000-037ae01f6e22fd35d85c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f83-2980000000-805c77efa2936dd688dc
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]-165.34215
predicted
DeepCCS 1.0 (2019)
[M+H]+167.70015
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.7933
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Antagonist
Partial 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
  1. 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