LY 3200882 - ≥99% , CAS No.1898283-02-7

CAS: 1898283-02-7 Cat. No.: L414169 Molecular Weight: 435.52

GRADE & PURITY ≥99%

Synonyms

SCHEMBL17645407 | LY 3200882 [WHO-DD] | YAD28302 | HY-103021 | 19HY34R6UN | BCP20882 | UNII-19HY34R6UN | 1898283-02-7 | 4-[[4-[[1-Cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy]-2-pyridinyl]amino]-+/-,+/--dimethyl-2-pyridinemethanol | A16816

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

LY 3200882 is a potent, highly selective inhibitor ofTGF-β receptor type 1 (TGFβRI). It potently inhibits TGFβ mediated SMAD phosphorylation in vitro in tumor and immune cells and in vivo in subcutaneous tumors in a dose dependent fashion.

Targets

TGFβRI

In vitro

LY3200882 inhibits various pro-tumorigenic activities. LY3200882 potently inhibits TGFβ mediated SMAD phosphorylation in vitro in tumor and immune cells and in vivo in subcutaneous tumors in a dose dependent fashion. In in vitro immune suppression assays, LY3200882 has shown the ability to rescue TGFβ1 suppressed or T regulatory cell suppressed naïve T cell activity and restore proliferation. It acts as an immune modulatory agent.

In vivo

In preclinical tumor models, LY3200882 showed potent anti-tumor activity in the orthotopic 4T1-LP model of triple negative breast cancer and this activity correlated with enhanced tumor infiltrating lymphocytes in the tumor microenvironment. Durable tumor regressions in the orthotopic 4T1-LP model were observed and rechallenge of congenic tumors resulted in complete rejection in all mice. LY3200882 has shown anti-metastatic activity in an experimental metastasis tumor model (intravenous EMT6-LM2 model of triple negative breast cancer). In addition, LY3200882 shows combinatorial anti-tumor benefits with checkpoint inhibition (anti-PD-L1) in the syngeneic CT26 model.

Specifications

Synonyms

SCHEMBL17645407 | LY 3200882 [WHO-DD] | YAD28302 | HY-103021 | 19HY34R6UN | BCP20882 | UNII-19HY34R6UN | 1898283-02-7 | 4-[[4-[[1-Cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl]oxy]-2-pyridinyl]amino]-+/-, +/--dimethyl-2-pyridinemethanol | A16816

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

LY 3200882 is a potent, highly selective inhibitor of TGF-β receptor type 1 (TGFβRI). It potently inhibits TGFβ mediated SMAD phosphorylation in vitro in tumor and immune cells and in vivo in subcutaneous tumors in a dose dependent fashion.

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504772935
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772935
• Canonical Smiles: CC(C)(C1=NC=CC(=C1)NC2=NC=CC(=C2)OC3=CN(N=C3C4CCOCC4)C5CC5)O
• IUPAC Name: 2-[4-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxypyridin-2-yl]amino]pyridin-2-yl]propan-2-ol
• InChIKey: PNPFMWIDAKQFPY-UHFFFAOYSA-N
• INCHI: 1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27)
• Isomeric SMILES: CC(C)(C1=NC=CC(=C1)NC2=NC=CC(=C2)OC3=CN(N=C3C4CCOCC4)C5CC5)O
• Molecular Weight: 435.52
• Reaxy-Rn: 29348196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29348196&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Aminopyridines and derivatives Oxanes Imidolactams Tertiary alcohols Pyrazoles Heteroaromatic compounds Secondary amines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Aminopyridine - Imidolactam - Pyridine - Oxane - Heteroaromatic compound - Tertiary alcohol - Pyrazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Dialkyl ether - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Organonitrogen compound - Amine - Alcohol - Aromatic heteromonocyclic compound
• Description: 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

Associated Targets(Human)

TGFBR1 Tchem TGF-beta receptor type I (3786 Activities)

Discover Target: TGFBR1

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

Associated Targets(non-human)

H22 (575 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 87 mg/mL (199.76 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 435.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 435.227 Da
• Monoisotopic Mass: 435.227 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 612.000
• 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