SNG-1153 - ≥98% , CAS No.1446712-19-1

CAS: 1446712-19-1 Cat. No.: S413591 Molecular Weight: 406.36 PubChem CID: 71621167

GRADE & PURITY ≥98%

Synonyms

SCHEMBL16239284 | (2E)-N-[3-(3,3'-Bithiophen-5-ylmethoxy)benzyl]-N-ethyl-6,6-dimethyl-2-hepten-4-yn-1-amine (2Z)-2-butenedioate (1:1) | AKOS025287512 | AS-74625 | WHC71219 | Fukelading | BCP23697 | EX-A583 | 2-(4-trifluoromethylphenyl)-3,5,7-trihydroxy-8-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

SNG-1153 is a synthetic modulator of estrogen receptor ER-α36 with anticancer activity.

Specifications

Synonyms

SCHEMBL16239284 | (2E)-N-[3-(3, 3'-Bithiophen-5-ylmethoxy)benzyl]-N-ethyl-6, 6-dimethyl-2-hepten-4-yn-1-amine (2Z)-2-butenedioate (1:1) | AKOS025287512 | AS-74625 | WHC71219 | Fukelading | BCP23697 | EX-A583 | 2-(4-trifluoromethylphenyl)-3, 5, 7-trihydroxy-8-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

SNG-1153 is a synthetic modulator of estrogen receptor ER-α36 with anticancer activity.

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772184
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772184
• Canonical Smiles: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)C(F)(F)F)O)C
• IUPAC Name: 3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-[4-(trifluoromethyl)phenyl]chromen-4-one
• InChIKey: OXHMDMVBLQNMGP-UHFFFAOYSA-N
• INCHI: 1S/C21H17F3O5/c1-10(2)3-8-13-14(25)9-15(26)16-17(27)18(28)19(29-20(13)16)11-4-6-12(7-5-11)21(22,23)24/h3-7,9,25-26,28H,8H2,1-2H3
• Isomeric SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)C(F)(F)F)O)C
• PubChem CID: 71621167
• Molecular Weight: 406.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-prenylated flavones
• Alternative Parents: Flavonols 3-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Chromones Trifluoromethylbenzenes Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Polyols Oxacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-prenylated flavone - 3-hydroxyflavone - Hydroxyflavonoid - 3-hydroxyflavonoid - 5-hydroxyflavonoid - 7-hydroxyflavonoid - Chromone - Trifluoromethylbenzene - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 8-position.
• 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(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 406.400 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 406.103 Da
• Monoisotopic Mass: 406.103 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 687.000
• 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