hSMG-1 inhibitor 11j - ≥99% , CAS No.1402452-15-6

CAS: 1402452-15-6 Cat. No.: H647595 Molecular Weight: 566.07 PubChem CID: 71458575

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

hSMG-1 inhibitor 11j, a pyrimidine derivative, is a potent and selective inhibitor of hSMG-1 , with an IC 50 of 0.11 nM. hSMG-1 inhibitor 11j exhibits >455-fold selectivity for hSMG-1 over mTOR ( IC 50 =50 nM), PI3Kα/γ ( IC 50 =92/60 nM) and CDK1/CDK2 ( IC 50 =32/7.1 μM). hSMG-1 inhibitor 11j can be used for the research of cancer

In Vitro

hSMG-1 inhibitor 11j (0.3-3 μM; 6 h) significantly reduces UPF1 phosphorylation at 0.3 μM, and eliminates it at 1 μM in MDA 361 cells. hSMG-1 inhibitor 11j inhibits MDA468 cell proliferation, with an IC 50 of 75 nM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:hSMG-1 0.11 nM (IC 50 ) mTOR 50 nM (IC 50 ) PI3Kγ 60 nM (IC 50 ) PI3Kα 92 nM (IC 50 ) GSKα 260 (IC 50 ) GSKβ 330 (IC 50 ) CDK2 7.1 μM (IC 50 ) CDK1 32 μM (IC 50 )

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

hSMG-1 inhibitor 11j, a pyrimidine derivative, is a potent and selective inhibitor of hSMG-1 , with an IC 50 of 0.11 nM. hSMG-1 inhibitor 11j exhibits >455-fold selectivity for hSMG-1 over mTOR ( IC 50 =50 nM), PI3Kα/γ ( IC 50 =92/60 nM) and CDK1/CDK2 ( I

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC2=NC=CC(=N2)C3=CC(=NC=C3)C4=CC=C(C=C4)NC(=O)NC)Cl
• IUPAC Name: 1-[4-[4-[2-[4-chloro-3-(diethylsulfamoyl)anilino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methylurea
• InChIKey: RZFJBSIAXYEPBX-UHFFFAOYSA-N
• INCHI: 1S/C27H28ClN7O3S/c1-4-35(5-2)39(37,38)25-17-21(10-11-22(25)28)32-26-31-15-13-23(34-26)19-12-14-30-24(16-19)18-6-8-20(9-7-18)33-27(36)29-3/h6-17H,4-5H2,1-3H3,(H2,29,33,36)(H,31,32,34)
• Isomeric SMILES: CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)NC2=NC=CC(=N2)C3=CC(=NC=C3)C4=CC=C(C=C4)NC(=O)NC)Cl
• PubChem CID: 71458575
• Molecular Weight: 566.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Benzenesulfonamides N-phenylureas Benzenesulfonyl compounds Aniline and substituted anilines Aminopyrimidines and derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Ureas Azacyclic compounds Carbonyl compounds Organic oxides Organochlorides Amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - Benzenesulfonamide - N-phenylurea - Benzenesulfonyl group - Aniline or substituted anilines - Aminopyrimidine - Chlorobenzene - Halobenzene - Benzenoid - Organosulfonic acid amide - Pyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Urea - Azacycle - Organic oxide - Organohalogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine 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

Associated Targets(Human)

SMG1 Tchem Serine/threonine-protein kinase SMG1 (1 Activities)

Discover Target: SMG1

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

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (0 Activities)

Discover Target: PIK3CG

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

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (0 Activities)

Discover Target: PIK3CA

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

MTOR Tclin Serine/threonine-protein kinase mTOR (0 Activities)

Discover Target: MTOR

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

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

GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)

Discover Target: GSK3A

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

CDK1 Tchem Cyclin-dependent kinase 1 (3927 Activities)

Discover Target: CDK1

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

MDA-MB-468 (9477 Activities)

Explore this target

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

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 80 mg/mL (141.33 mM; Need ultrasonic)
• Molecular Weight: 566.100 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 565.166 Da
• Monoisotopic Mass: 565.166 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 879.000
• 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