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GPCR/G Protein
Leukotriene Receptor
CP-195543 , Leukotriene B4 receptor antagonist, CAS No.204981-48-6, Leukotriene B4 receptor antagonist

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CP-195543 , Leukotriene B4 receptor antagonist, CAS No.204981-48-6, Leukotriene B4 receptor antagonist

COA

Grade & Purity:

Moligand™

Cas Number: 204981-48-6
Molecular Weight: 428.4
PubChem CID: 9823886

In stock

Item Number

C609565

Grouped product items
SKU	Size	Availability	Price	Qty
C609565-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$370.90
C609565-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,200.90

View related series

BLT1 receptor Antagonist (10) BLT2 receptor Agonist (4) BLT2 receptor Antagonist (3) Class A GPCR (4138)

Basic Description

Synonyms	(3S, 4R)-2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoicacid \| 2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4-(trifluoromethyl)benzoic acid \| DB13053 \| BDBM50215854 \| 2-(3-benzyl-4-hydroxy-chroman-7-yl)-4-trifluoromethyl-benzoi
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	AGONIST, ANTAGONIST
Mechanism of action	Leukotriene B4 receptor antagonist

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Diarylheptanoids
    - Subclass Linear diarylheptanoids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids
Subclass	Linear diarylheptanoids
Intermediate Tree Nodes	Not available
Direct Parent	Linear diarylheptanoids
Alternative Parents	Homoisoflavans Trifluoromethylbenzenes 1-benzopyrans Benzoic acids Benzoyl derivatives Alkyl aryl ethers Secondary alcohols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Homoisoflavan - Homoisoflavonoid - Chromane - Benzopyran - Trifluoromethylbenzene - 1-benzopyran - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organofluoride - Organic oxide - Alkyl halide - Organooxygen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
External Descriptors	Not available
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

Product Properties

ALogP	5.1

Associated Targets(Human)

LTB4R Tchem Leukotriene B4 receptor 1 (2 Activities)

Discover Target: LTB4R

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

LTB4R2 Tchem Leukotriene B4 receptor 2 (2 Activities)

Discover Target: LTB4R2

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	2-[(3S,4R)-4-hydroxy-3-(phenylmethyl)chroman-7-yl]-4-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1
InChIKey	NZQDWKCNBOELAI-KSFYIVLOSA-N
Smiles	O[C@@H]1[C@H](COc2c1ccc(c2)c1cc(ccc1C(=O)O)C(F)(F)F)Cc1ccccc1
Isomeric SMILES	C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)CC4=CC=CC=C4
PubChem CID	9823886
Molecular Weight	428.4

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	428.400 g/mol
XLogP3	5.100
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	428.124 Da
Monoisotopic Mass	428.124 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	618.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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