Isamoltane hemifumarate , CAS No.55050-95-8

CAS: 55050-95-8 Cat. No.: I337666 Peso molecular: 274.36

Synonyms

()-Isamoltane | DTXSID5045671 | BRD-A26845397-001-01-4 | Benzhydrol, 2-chloro-.alpha.-(2-(dimethylamino)ethyl)- | 1-((1-METHYLETHYL)AMINO)-3-(2-(1H-PYRROL-1-YL)PHENOXY)-2-PROPANOL | PDSP1_000679 | XVTVPGKWYHWYAD-UHFFFAOYSA-N | Isamoltan [INN] | SR-0100059

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Descripción general

Isamoltane hemifumarate is a SR-1B antagonist, with approximately 30-fold selective over SR-1B. Isamoltane hemifumarate possesses affinity for β-adrenergic receptors.

Specifications

Sinónimos

()-Isamoltane | DTXSID5045671 | BRD-A26845397-001-01-4 | Benzhydrol, 2-chloro-.alpha.-(2-(dimethylamino)ethyl)- | 1-((1-METHYLETHYL)AMINO)-3-(2-(1H-PYRROL-1-YL)PHENOXY)-2-PROPANOL | PDSP1_000679 | XVTVPGKWYHWYAD-UHFFFAOYSA-N | Isamoltan [INN] | SR-0100059

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O
• IUPAC Name: 1-(propan-2-ylamino)-3-(2-pyrrol-1-ylphenoxy)propan-2-ol
• InChIKey: XVTVPGKWYHWYAD-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3
• Isómeros SMILES: CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O
• RTECS: UB8421025
• Peso molecular: 274.36
• Reaxy-Rn: 1686355
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1686355&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Alcohol - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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)

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

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

Plasmodium falciparum (966862 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

• Solubilidad: Soluble in water (10 mM).
• Índice de refracción: n20D~1.55 (Predicted)
• Punto de ebullición (°C): 880.6° C at 760 mmHg (Predicted)
• Peso molecular: 274.360 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 274.168 Da
• Monoisotopic Mass: 274.168 Da
• Topological Polar Surface Area: 46.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 267.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Lina Ruan, Kaiyu Guan, Yue Wang, Ming Gu, Yue Chen, Lisha Cai, Ruixuan Ye, Zhengwei Huang, Anqi Guo, Zhengkang Su, Xi Li, Jianchun Pan.  (2022)  Baicalein exerts anxiolytic and antinociceptive effects in a mouse model of posttraumatic stress disorder: Involvement of the serotonergic system and spinal delta-opioid receptors.  PROGRESS IN NEURO-PSYCHOPHARMACOLOGY & BIOLOGICAL PSYCHIATRY,      [PMID:36462602] [10.1016/j.pnpbp.2022.110689]