GDC-0349 - ≥99% , Serine/threonine-protein kinase mTOR inhibitor, CAS No.1207360-89-1, Serine/threonine-protein kinase mTOR inhibitor

CAS: 1207360-89-1 Cat. No.: G128080 分子式: C₂₄H₃₂N₆O₃ 分子量: 452.55

GRADE & PURITY ≥99%

Synonyms

579255I6O9 | EX-A2248 | Q27261488 | UNII-579255I6O9 | MLS006011173 | NSC780878 | NSC-780878 | (S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(oxetan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea | HY-15248 | NSC771532 | NSC-771532 | BDBM5042

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Product description

GDC-0349 is a potent and selective ATP-competitive mTOR inhibitor with a Ki of 3.8 nM. GDC-0349 inhibits of both mTORC1 and mTORC2 complexes.

Specifications

同義語

579255I6O9 | EX-A2248 | Q27261488 | UNII-579255I6O9 | MLS006011173 | NSC780878 | NSC-780878 | (S)-1-ethyl-3-(4-(4-(3-methylmorpholino)-7-(oxetan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)phenyl)urea | HY-15248 | NSC771532 | NSC-771532 | BDBM5042

仕様と純度

≥99%

生化学的・生理学的メカニズム

GDC-0349 is a potent mTOR inhibitor. GDC-0349 has entered in a phase I clinical trials in the treatment of Solid Tumors or Non Hodgkin's Lymphoma.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

Serine/threonine-protein kinase mTOR inhibitor

純度

≥99%

名前と識別子

パブケム・シド

504771729

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504771729

カノニカル・スマイル

CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4COC4)C(=N2)N5CCOCC5C

IUPAC Name

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea

InChIKey

RGJOJUGRHPQXGF-INIZCTEOSA-N

INCHI

1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1

異性体SMILES

CCNC(=O)NC1=CC=C(C=C1)C2=NC3=C(CCN(C3)C4COC4)C(=N2)N5CCOC[C@@H]5C

分子量

452.55

Reaxy-Rn

52178663

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52178663&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: N-phenylureas Dialkylarylamines Aminopyrimidines and derivatives Aralkylamines Morpholines Imidolactams Heteroaromatic compounds Ureas Trialkylamines Oxetanes Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Pyridopyrimidine - Dialkylarylamine - Aminopyrimidine - Aralkylamine - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Oxetane - Oxacycle - Azacycle - Dialkyl ether - Ether - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

関連ターゲット（人間）

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)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

MCF7 (126967 Activities)

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

PC-3 (62116 Activities)

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

A549 (127892 Activities)

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

A2780 (11979 Activities)

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

関連ターゲット（非人間）

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

Mus musculus (284745 Activities)

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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

Plasma (328 Activities)

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO 91 mg/mL Water <1 mg/mL Ethanol 6 mg/mL
• 分子量: 452.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 452.254 Da
• Monoisotopic Mass: 452.254 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 656.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1207360-89-1, the molecular formula is C24H32N6O3, and the molecular weight is 452.55 g/mol. InChIKey RGJOJUGRHPQXGF-INIZCTEOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.