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AT-56 - 10mM in DMSO, high purity , CAS No.162640-98-4, Inhibitor of L-PGDS
Basic Description
Synonyms
AT-56 | 162640-98-4 | AT 56 | AT56 | 1-(4-(2H-tetrazol-5-yl)butyl)-4-(5H-dibenzo[a,d][7]annulen-5-ylidene)piperidine | 4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine | Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-te
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
Orally active inhibitor of lipocalin-type prostaglandin D synthase (L-PGDS) (Ki= 75μM, IC50= 95μM). Inhibits the production of PGD2from PGH2in vitro, with no effect on PGE2or PGF2αproduction.
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.
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of L-PGDS
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Dibenzocycloheptenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Dibenzocycloheptenes
Alternative Parents
Aralkylamines Piperidines Tetrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Dibenzocycloheptene - Aralkylamine - Piperidine - Heteroaromatic compound - Tetrazole - Azole - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene 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.
Associated Targets(Human)
Names and Identifiers
IUPAC Name
1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
INCHI
InChI=1S/C25H27N5/c1-3-9-22-19(7-1)12-13-20-8-2-4-10-23(20)25(22)21-14-17-30(18-15-21)16-6-5-11-24-26-28-29-27-24/h1-4,7-10,12-13H,5-6,11,14-18H2,(H,26,27,28,29)
InChIKey
LQNGMDUIRLSESZ-UHFFFAOYSA-N
Smiles
C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5
Isomeric SMILES
C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5
WGK Germany
3
Molecular Weight
397.52
Reaxy-Rn
27683406
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27683406&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
397.500 g/mol
XLogP3
4.900
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
397.227 Da
Monoisotopic Mass
397.227 Da
Topological Polar Surface Area
57.700 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
591.000
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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