(Z)-6-[2-[2-(4-bromophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid - Moligand™ , Inhibitor of CYP5A1;Inhibitor of CYP8A1, CAS No.Z609435, Inhibitor of CYP5A1;Inhibitor of CYP8A1

CAS: Z609435 Cat. No.: Z609435

GRADE & PURITY Moligand™

Synonyms

compound 7p

Storage

Room temperature

Specifications

Synonyms

compound 7p

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of CYP5A1;Inhibitor of CYP8A1

Names and Identifiers

• Canonical Smiles: OC(=O)CCC=CCC1COC(OC1c1cccnc1)C(Oc1ccc(cc1)Br)(C)C
• IUPAC Name: (Z)-6-[2-[2-(4-bromophenoxy)propan-2-yl]-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
• InChIKey: HCFZUTSDEMKXQB-UHFFFAOYSA-N
• INCHI: 1S/C24H28BrNO5/c1-24(2,31-20-12-10-19(25)11-13-20)23-29-16-18(7-4-3-5-9-21(27)28)22(30-23)17-8-6-14-26-15-17/h3-4,6,8,10-15,18,22-23H,5,7,9,16H2,1-2H3,(H,27,28)
• Isomeric SMILES: CC(C)(C1OCC(C(O1)C2=CN=CC=C2)C/C=C\CCC(=O)O)OC3=CC=C(C=C3)Br
• Reaxy-Rn: 24884992
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24884992&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Medium-chain fatty acids Alkyl aryl ethers Heterocyclic fatty acids Halogenated fatty acids Bromobenzenes Unsaturated fatty acids Pyridines and derivatives 1,3-dioxanes Aryl bromides Heteroaromatic compounds Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ether - Phenoxy compound - Medium-chain fatty acid - Heterocyclic fatty acid - Alkyl aryl ether - Halogenated fatty acid - Halobenzene - Bromobenzene - Unsaturated fatty acid - Fatty acyl - Fatty acid - Pyridine - Meta-dioxane - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Acetal - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene 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)

PTGIS Tchem Prostacyclin synthase (1 Activities)

Discover Target: PTGIS

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

TBXAS1 Tchem Thromboxane-A synthase (3 Activities)

Discover Target: TBXAS1

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

TBXAS1 Tchem Thromboxane-A synthase (3355 Activities)

Discover Target: TBXAS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGIS Tchem Prostaglandin I2 synthase (104 Activities)

Discover Target: PTGIS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action