AT-56 - Moligand™, ≥98%(HPLC) , Inhibitor of L-PGDS, CAS No.162640-98-4, Inhibitor of L-PGDS

CAS: 162640-98-4 Cat. No.: A167714 Molecular Weight: 397.52

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

BCP08667 | J-009959 | EX-A272 | FT-0700233 | MFCD18086874 | 4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine | AS-16433 | AKOS024457667 | 1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BCP08667 | J-009959 | EX-A272 | FT-0700233 | MFCD18086874 | 4-(5H-Dibenzo[a, d]cyclohepten-5-ylidene)-1-[4-(2H-tetrazol-5-yl)butyl]-piperidine | AS-16433 | AKOS024457667 | 1-[4-(2H-tetrazol-5-yl)butyl]-4-(2-tricyclo[9.4.0.03, 8]pentadeca-1(15), 3, 5, 7, 9, 11, 13

Specifications & Purity

Moligand™, ≥98%(HPLC)

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

Store at -20°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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488197697
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197697
• Canonical Smiles: C1CN(CCC1=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CCCCC5=NNN=N5
• 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
• InChIKey: LQNGMDUIRLSESZ-UHFFFAOYSA-N
• 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)
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Dibenzocycloheptenes

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PTGDS Tchem Prostaglandin-H2 D-isomerase (1 Activities)

Discover Target: PTGDS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 19.88, Max Conc. mM: 50
• 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