SC-51089 - Moligand™ , Antagonist of EP 1 receptor, CAS No.S613479, Antagonist of EP 1 receptor

CAS: S613479 Cat. No.: S613479 PubChem CID: 132749

CALIDAD & PUREZA Moligand™

Synonyms

L024047 | 8-Chloro-N'-(3-(4-pyridinyl)propanoyl)dibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide | 3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,5]benzoxazepine-5-carbohydrazide | HY-108563A | BDBM85600 | SC51089 | SC-51089 | SC 51089 (free base) |

Storage

Room temperature

Especificaciones

Sinónimos

L024047 | 8-Chloro-N'-(3-(4-pyridinyl)propanoyl)dibenzo[b,f][1,4]oxazepine-10(11H)-carbohydrazide | 3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,5]benzoxazepine-5-carbohydrazide | HY-108563A | BDBM85600 | SC51089 | SC-51089 | SC 51089 (free base) |

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of EP 1 receptor

Nombres e identificadores

Sonrisas canónicas

O=C(NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2)CCc1ccncc1

IUPAC Name

3-chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,5]benzoxazepine-5-carbohydrazide

InChIKey

XDJPQOUDGROSEU-UHFFFAOYSA-N

INCHI

1S/C22H19ClN4O3/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29)

Isómeros SMILES

C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl

PubChem CID

132749

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl chlorides Semicarbazides Heteroaromatic compounds Organic carbonic acids and derivatives Carboxylic acid hydrazides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Semicarbazide - Carboxylic acid hydrazide - Carbonic acid derivative - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Objetivos asociados (humanos)

PTGER1 Tclin Prostaglandin E2 receptor EP1 subtype (1 Activities)

Discover Target: PTGER1

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

PTGER1 Tclin Prostanoid EP1 receptor (1696 Activities)

Discover Target: PTGER1

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 422.900 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 422.115 Da
• Monoisotopic Mass: 422.115 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 601.000
• 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