TFC 007 - Moligand™, ≥98%(HPLC) , Inhibitor of H-PGDS, CAS No.927878-49-7, Inhibitor of H-PGDS

CAS: 927878-49-7 Cat. No.: T287081 Molecular Weight: 487.55 PubChem CID: 16040067

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-[4-[4-(4-Morpholinylcarbonyl)-1-piperidinyl]phenyl]-2-phenoxy-5-pyrimidinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[4-[4-(4-Morpholinylcarbonyl)-1-piperidinyl]phenyl]-2-phenoxy-5-pyrimidinecarboxamide

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent hematopoietic prostaglandin D synthase (H-PGDS) inhibitor (IC50= 83 nM). Inhibits PGD2production and late phase nasal blockage in an animal model of allergic rhinitis. Exhibits negligible effects on COX-1, COX-2, 5-LOX, LTC4synthase, TXA2synthase a

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 H-PGDS

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)N2CCOCC2)C3=CC=C(C=C3)NC(=O)C4=CN=C(N=C4)OC5=CC=CC=C5
• IUPAC Name: N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
• InChIKey: NLSSUSRERAMBTA-UHFFFAOYSA-N
• INCHI: 1S/C27H29N5O4/c33-25(21-18-28-27(29-19-21)36-24-4-2-1-3-5-24)30-22-6-8-23(9-7-22)31-12-10-20(11-13-31)26(34)32-14-16-35-17-15-32/h1-9,18-20H,10-17H2,(H,30,33)
• Isomeric SMILES: C1CN(CCC1C(=O)N2CCOCC2)C3=CC=C(C=C3)NC(=O)C4=CN=C(N=C4)OC5=CC=CC=C5
• PubChem CID: 16040067
• Molecular Weight: 487.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylpiperidines Diarylethers Pyrimidinecarboxamides Piperidinecarboxamides Aniline and substituted anilines Dialkylarylamines Phenoxy compounds Phenol ethers Morpholines Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylpiperidine - Diaryl ether - Piperidinecarboxamide - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Morpholine - Oxazinane - Piperidine - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonyl group - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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)

HPGDS Tchem Hematopoietic prostaglandin D synthase (4 Activities)

Discover Target: HPGDS

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

HPGDS Tchem Hematopoietic prostaglandin D synthase (658 Activities)

Discover Target: HPGDS

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

HEK-293T (167025 Activities)

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 48.76, Max Conc. mM: 100
• Molecular Weight: 487.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 487.222 Da
• Monoisotopic Mass: 487.222 Da
• Topological Polar Surface Area: 96.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 703.000
• 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