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
Structure for CH-5132799 (DB13051)
- 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
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
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 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
- External Links
- PubChem Compound
- 49784945
- PubChem Substance
- 347829180
- ChemSpider
- 26328046
- BindingDB
- 50338197
- ChEMBL
- CHEMBL1684984
- ZINC
- ZINC000066074200
- PDBe Ligand
- MMD
- PDB Entries
- 3apc
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Recruiting Treatment Advanced Breast Cancer / Breast Cancer / Metastatic Breast Cancer 1 1 Active Not Recruiting Treatment Advanced or Metastatic Breast Cancer 1 1 Completed Treatment Solid Tumors 1 1, 2 Active Not Recruiting Treatment Metastatic 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
Property Value Source Water Solubility 0.959 mg/mL ALOGPS logP 0.44 ALOGPS logP -0.19 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 16.18 Chemaxon pKa (Strongest Basic) 3.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 127.43 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 97.45 m3·mol-1 Chemaxon Polarizability 38.06 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 02:26 / Updated at February 03, 2023 08:02