NAV

CH-5132799

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

Identification

Generic Name
CH-5132799
DrugBank Accession Number
DB13051
Background

CH5132799 has been used in trials studying the treatment of Solid Tumors.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 377.421
Monoisotopic: 377.127008199
Chemical Formula
C15H19N7O3S
Synonyms
Not Available
External IDs
  • CH 5132799
  • CH-5132799
  • CH5132799
  • MEN 1611
  • MEN-1611
  • PA-799
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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
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
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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 bipyrimidines and oligopyrimidines. These are organic compounds containing two or more pyrimidine rings directly linked to each other. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Bipyrimidines and oligopyrimidines
Alternative Parents
Pyrrolopyrimidines / Dialkylarylamines / Aminopyrimidines and derivatives / Organosulfonamides / Organic sulfonamides / Imidolactams / Morpholines / Sulfonyls / Pyrroles / Heteroaromatic compounds
show 7 more
Substituents
Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Bipyrimidine / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JCL936W835
CAS number
1007207-67-1
InChI Key
JEGHXKRHKHPBJD-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
IUPAC Name
5-[7-methanesulfonyl-2-(morpholin-4-yl)-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILES
CS(=O)(=O)N1CCC2=C(N=C(N=C12)N1CCOCC1)C1=CN=C(N)N=C1

References

General References
Not Available
PubChem Compound
49784945
PubChem Substance
347829180
ChemSpider
26328046
BindingDB
50338197
ChEMBL
CHEMBL1684984
ZINC
ZINC000066074200
PDBe Ligand
MMD
PDB Entries
3apc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentAdvanced Breast Cancer / Breast Cancer / Metastatic Breast Cancer1
1Active Not RecruitingTreatmentAdvanced or Metastatic Breast Cancer1
1CompletedTreatmentSolid Tumors1
1, 2Active Not RecruitingTreatmentMetastatic Colorectal Cancer (CRC)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
PropertyValueSource
Water Solubility0.959 mg/mLALOGPS
logP0.44ALOGPS
logP-0.19Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)16.18Chemaxon
pKa (Strongest Basic)3.71Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area127.43 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity97.45 m3·mol-1Chemaxon
Polarizability38.06 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-004i-0009000000-62b1fd2151e75fc0a89d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-70aebce1637a24819ba7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-15e6cf4350f05b90c7e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0039000000-ab918e40785176297880
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zmj-0097000000-2649aabfb5bd54a99d43
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02di-5279000000-999826fe8d3200c4d2e6
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]-204.3325287
predicted
DarkChem Lite v0.1.0
[M-H]-180.87375
predicted
DeepCCS 1.0 (2019)
[M+H]+203.0169287
predicted
DarkChem Lite v0.1.0
[M+H]+183.23174
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.0979287
predicted
DarkChem Lite v0.1.0
[M+Na]+190.0182
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:26 / Updated at February 03, 2023 08:02