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JHU 37160 - 10mM in DMSO, high purity , CAS No.2369979-68-8
High affinity and highly potent hM3Dqand hM4DiDREADD agonist; blood brain barrier penetrant
Basic Description
Synonyms
8-Chloro-11-(4-ethylpiperazin-1-yl)-4-fluoro-5H-dibenzo[b,e][1,4]diazepine
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
High affinity and highly potent activator of hM3Dqand hM4DiDREADDs (Kivalues are 1.9 nM and 3.6 nM for hM3Dqand hM4Diin vitro, respectively; EC50values are 18.5 nM and 0.2 nM for hM3Dqand hM4Diin vitro, respectively). Displays approximately 25-fold higher
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzodiazepines
Subclass
Dibenzodiazepines
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzodiazepines
Alternative Parents
1,4-benzodiazepines N-alkylpiperazines Imidolactams Benzenoids Trialkylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dibenzodiazepine - 1,4-benzodiazepine - N-alkylpiperazine - Imidolactam - Benzenoid - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
3-chloro-6-(4-ethylpiperazin-1-yl)-10-fluoro-11H-benzo[b][1,4]benzodiazepine
INCHI
InChI=1S/C19H20ClFN4/c1-2-24-8-10-25(11-9-24)19-14-4-3-5-15(21)18(14)22-16-7-6-13(20)12-17(16)23-19/h3-7,12,22H,2,8-11H2,1H3
InChIKey
SWSCWOSASZXIRK-UHFFFAOYSA-N
Smiles
CCN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C=CC=C4F
Molecular Weight
358.85
Reaxy-Rn
34970285
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34970285&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
358.800 g/mol
XLogP3
3.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
358.136 Da
Monoisotopic Mass
358.136 Da
Topological Polar Surface Area
30.900 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
494.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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