CRS-3123
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- CRS-3123
- DrugBank Accession Number
- DB12262
- Background
CRS3123 has been used in trials studying the treatment of Clostridial Infection and Clostridium Difficile Colitis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 513.25
Monoisotopic: 510.956474 - Chemical Formula
- C19H19Br2N3O2S
- Synonyms
- Not Available
- External IDs
- CRS3123
- REP-3123
- REP3123
Pharmacology
- Indication
Not Available
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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
- 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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzopyrans
- Sub Class
- 1-benzopyrans
- Direct Parent
- 1-benzopyrans
- Alternative Parents
- Thienopyridines / Secondary alkylarylamines / Alkyl aryl ethers / Aminopyridines and derivatives / Aralkylamines / Aryl bromides / Benzenoids / Vinylogous amides / Thiophenes / Heteroaromatic compounds show 7 more
- Substituents
- 1-benzopyran / Alkyl aryl ether / Amine / Aminopyridine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2P987FW4E8
- CAS number
- 1013915-71-3
- InChI Key
- NNTYBKTXMKBRFA-CQSZACIVSA-N
- InChI
- InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1
- IUPAC Name
- 5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]-4H,7H-thieno[3,2-b]pyridin-7-one
- SMILES
- BrC1=CC2=C(OCC[C@H]2NCCCNC2=CC(=O)C3=C(N2)C=CS3)C(Br)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16744283
- PubChem Substance
- 347828534
- ChemSpider
- 20575555
- ZINC
- ZINC000043173277
- PDBe Ligand
- U81
- PDB Entries
- 6wqt
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Active Not Recruiting Treatment Clostridioides Difficile Infection 1 1 Completed Treatment Clostridium Difficile Infection (CDI) 1 1 Completed Treatment Clostridium Difficle Colitis 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 0.00154 mg/mL ALOGPS logP 3.84 ALOGPS logP 4.42 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 10.3 Chemaxon pKa (Strongest Basic) 8.42 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 62.39 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 126.1 m3·mol-1 Chemaxon Polarizability 45.71 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.6996 predictedDeepCCS 1.0 (2019) [M+H]+ 192.0576 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.49925 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:44 / Updated at June 12, 2020 16:53