CRS-3123

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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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 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
PubChem Compound
16744283
PubChem Substance
347828534
ChemSpider
20575555
ZINC
ZINC000043173277
PDBe Ligand
U81
PDB Entries
6wqt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentClostridioides Difficile Infection1
1CompletedTreatmentClostridium Difficile Infection (CDI)1
1CompletedTreatmentClostridium Difficle Colitis1

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 Solubility0.00154 mg/mLALOGPS
logP3.84ALOGPS
logP4.42Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)10.3Chemaxon
pKa (Strongest Basic)8.42Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area62.39 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity126.1 m3·mol-1Chemaxon
Polarizability45.71 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-03di-0002090000-61f25589be72a8184884
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000290000-75a1173fcb3987999456
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0026090000-fba8d524773e0a3447a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-3419630000-da4f32659062e97994c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ko-0392300000-99fe52d72494a734ceae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g2a-3876900000-03e39ff4026cae2fb402
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-189.6996
predicted
DeepCCS 1.0 (2019)
[M+H]+192.0576
predicted
DeepCCS 1.0 (2019)
[M+Na]+198.49925
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:44 / Updated at June 12, 2020 16:53