PFI-2 - Moligand™, ≥98% , Inhibitor of SET domain containing 7; histone lysine methyltransferase, CAS No.1627676-59-8, Inhibitor of SET domain containing 7; histone lysine methyltransferase

CAS: 1627676-59-8 Cat. No.: P276093 Molecular Weight: 499.5 PubChem CID: 71300326

GRADE & PURITY Moligand™, ≥98%

Synonyms

(R)-8-Fluoro-N-(1-oxo-1-(pyrrolidin-1-yl)-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Shipped at 4°C. Store at -20°C. Store In the Dark.

Specifications

Synonyms

(R)-8-Fluoro-N-(1-oxo-1-(pyrrolidin-1-yl)-3-(3-(trifluoromethyl)phenyl)propan-2-yl)-1, 2, 3, 4-tetrahydroisoquinoline-6-sulfonamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

A potent and selective SETD7 histone lysine methyltransferase inhibitor. K i = 0.33 nM and IC 50 = 2 nM against SETD7. It displays > 1000-fold selectivity against DNMT1 and many other\xa0methyltransferases.

Storage

Protected from light, 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 SET domain containing 7; histone lysine methyltransferase

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C(=O)C(CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F
• IUPAC Name: 8-fluoro-N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
• INCHI: 1S/C23H25F4N3O3S/c24-20-13-18(12-16-6-7-28-14-19(16)20)34(32,33)29-21(22(31)30-8-1-2-9-30)11-15-4-3-5-17(10-15)23(25,26)27/h3-5,10,12-13,21,28-29H,1-2,6-9,11,14H2/t21-/m1/s1
• Isomeric SMILES: C1CCN(C1)C(=O)[C@@H](CC2=CC(=CC=C2)C(F)(F)F)NS(=O)(=O)C3=CC4=C(CNCC4)C(=C3)F
• PubChem CID: 71300326
• Molecular Weight: 499.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Trifluoromethylbenzenes Tetrahydroisoquinolines Amphetamines and derivatives N-acylpyrrolidines Aralkylamines Organosulfonamides Aryl fluorides Aminosulfonyl compounds Tertiary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Amphetamine or derivatives - Trifluoromethylbenzene - Tetrahydroisoquinoline - N-acylpyrrolidine - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Secondary amine - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Alkyl halide - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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)

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (5 Activities)

Discover Target: SETD7

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

Associated Targets(non-human)

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

• Solubility: Soluble in DMSO to 50 mM
• Molecular Weight: 499.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 499.155 Da
• Monoisotopic Mass: 499.155 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 813.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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