NAV

CHS-828

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

Identification

Generic Name
CHS-828
DrugBank Accession Number
DB12980
Background

CHS-828 has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 371.87
Monoisotopic: 371.151288
Chemical Formula
C19H22ClN5O
Synonyms
Not Available
External IDs
  • CHS 828
  • CHS-828
  • GMX 1778
  • GMX-1778
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UNicotinamide phosphoribosyltransferase
inhibitor
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Chlorobenzenes / Alkyl aryl ethers / Pyridines and derivatives / Aryl chlorides / Heteroaromatic compounds / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds
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Substituents
Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carboximidamide / Chlorobenzene / Ether / Guanidine / Halobenzene
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8LAP87DNSZ
CAS number
200484-11-3
InChI Key
BOIPLTNGIAPDBY-UHFFFAOYSA-N
InChI
InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
IUPAC Name
(Z)-N'-[6-(4-chlorophenoxy)hexyl]-N-cyano-N''-(pyridin-4-yl)guanidine
SMILES
ClC1=CC=C(OCCCCCCN\C(NC#N)=N\C2=CC=NC=C2)C=C1

References

General References
Not Available
PubChem Compound
148198
PubChem Substance
347829119
ChemSpider
130648
BindingDB
50435350
ChEBI
95016
ChEMBL
CHEMBL17289
ZINC
ZINC000013282570
PDBe Ligand
2QG
PDB Entries
4o12

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1WithdrawnTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.00817 mg/mLALOGPS
logP3.7ALOGPS
logP3.61Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)16.32Chemaxon
pKa (Strongest Basic)7.68Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.33 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity104.55 m3·mol-1Chemaxon
Polarizability40.84 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-006x-1097000000-9ea6fce9db9118382a0f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0096-8229000000-3e2d912ad219dc5415bb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ff0-1559000000-56261e1765ac7488ef78
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-5f8b656631bfa146c634
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fka-6952000000-a570db37ab1c1853cb9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9210000000-c955ae6d71b3e2377150
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]-182.67064
predicted
DeepCCS 1.0 (2019)
[M+H]+185.11647
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.8471
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Nicotinamide phosphoribosyltransferase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Nicotinate-nucleotide diphosphorylase (carboxylating) activity
Specific Function
Catalyzes the condensation of nicotinamide with 5-phosphoribosyl-1-pyrophosphate to yield nicotinamide mononucleotide, an intermediate in the biosynthesis of NAD. It is the rate limiting component ...
Gene Name
NAMPT
Uniprot ID
P43490
Uniprot Name
Nicotinamide phosphoribosyltransferase
Molecular Weight
55520.8 Da
References
  1. Olesen UH, Petersen JG, Garten A, Kiess W, Yoshino J, Imai S, Christensen MK, Fristrup P, Thougaard AV, Bjorkling F, Jensen PB, Nielsen SJ, Sehested M: Target enzyme mutations are the molecular basis for resistance towards pharmacological inhibition of nicotinamide phosphoribosyltransferase. BMC Cancer. 2010 Dec 12;10:677. doi: 10.1186/1471-2407-10-677. [Article]

Drug created at October 21, 2016 01:45 / Updated at June 24, 2022 22:51