WYE-687 - ≥98% , CAS No.1062161-90-3

CAS: 1062161-90-3 Cat. No.: W126399 Molecular Weight: 528.61 PubChem CID: 25229450

GRADE & PURITY ≥98%

Synonyms

WYE687 | WYE-687 | pyrazolo pyrimidine, 9 | DTXSID40649396 | AKOS027307847 | EX-A7650 | A919515 | SB19262 | WYE 687;WYE687 | BDBM35575 | MLS006011004 | MS-29785 | methyl (4-(4-morpholino-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

WYE-687 is an ATP-competitive and selective inhibitor of mTOR with IC50 of 7 nM; blocks mTORC1/pS6K(T389) and mTORC2/P-AKT(S473) but no effect observed on P-AKT(T308). Selectivity for mTOR is greater than PI3Kα (>100-fold) and PI3Kγ (>500-fold).
A potent ATP-competitive mTOR inhibitor with an IC50 of 7 nM

Specifications

Synonyms

WYE687 | WYE-687 | pyrazolo pyrimidine, 9 | DTXSID40649396 | AKOS027307847 | EX-A7650 | A919515 | SB19262 | WYE 687;WYE687 | BDBM35575 | MLS006011004 | MS-29785 | methyl (4-(4-morpholino-1-(1-(pyridin-3-ylmethyl)piperidin-4-yl)-1H-pyrazolo[3, 4-d]pyrimidin

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

WYE-687 is a potent ATP-competitive mTOR inhibitor with an IC50 of 7 nM. It is well reported that the mammalian target of rapamycin (mTOR) is centrally involved in cell growth, metabolism, and angiogenesis. Significantly, the pyrazolopyrimidines were sele

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.

Note

Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200785
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200785
• Canonical Smiles: COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)CC5=CN=CC=C5)C(=N2)N6CCOCC6
• IUPAC Name: methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate
• InChIKey: VDOCQQKGPJENHJ-UHFFFAOYSA-N
• INCHI: 1S/C28H32N8O3/c1-38-28(37)31-22-6-4-21(5-7-22)25-32-26(35-13-15-39-16-14-35)24-18-30-36(27(24)33-25)23-8-11-34(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H,31,37)
• Isomeric SMILES: COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)CC5=CN=CC=C5)C(=N2)N6CCOCC6
• PubChem CID: 25229450
• Molecular Weight: 528.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines Pyridines and derivatives Imidolactams Morpholines Piperidines Heteroaromatic compounds Pyrazoles Carbamate esters Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylcarbamic acid ester - Pyrazolo[3,4-d]pyrimidine - Pyrazolopyrimidine - Dialkylarylamine - Aminopyrimidine - Aralkylamine - Pyridine - Morpholine - Oxazinane - Pyrimidine - Piperidine - Imidolactam - Azole - Heteroaromatic compound - Pyrazole - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic 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)

MTOR Tclin Serine/threonine-protein kinase mTOR (2 Activities)

Discover Target: MTOR

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

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

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

LNCaP (8286 Activities)

Explore this target

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

MTOR Tclin mTORC1 (330 Activities)

Discover Target: MTOR

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

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

• Solubility: DMSO 0.5 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• Molecular Weight: 528.600 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 528.26 Da
• Monoisotopic Mass: 528.26 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 785.000
• 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