QL-IX-55 , CAS No.1223002-54-7

CAS: 1223002-54-7 Cat. No.: Q128082 분자식: C₂₄H₁₄F₄N₄O 분자량: 450.39 PubChem CID: 51350805

Synonyms

HY-15281 | PD118040 | 1223002-54-7 | BDBM50341210 | AKOS030526331 | SCHEMBL6877128 | MXRMEHBVJBSIPI-UHFFFAOYSA-N | 9-(6-aminopyridin-3-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one | DTXSID10679908 | 9-(6-Aminopyridin-3-yl)-1-[

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

동의어

HY-15281 | PD118040 | 1223002-54-7 | BDBM50341210 | AKOS030526331 | SCHEMBL6877128 | MXRMEHBVJBSIPI-UHFFFAOYSA-N | 9-(6-aminopyridin-3-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one | DTXSID10679908 | 9-(6-Aminopyridin-3-yl)-1-[

생화학 및 생리적 메커니즘

The functional target of QL-IX-55 is the ATP-binding site of TOR2 as evidenced by the discovery of resistant alleles of TOR2 through rational design and unbiased selection strategies. QL-IX-55 is capable of potently inhibiting both TOR co

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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이름과 식별자

정식 스마일

C1=CC2=NC=C3C=CC(=O)N(C3=C2C=C1C4=CN=C(C=C4)N)C5=CC(=C(C=C5)F)C(F)(F)F

IUPAC Name

9-(6-aminopyridin-3-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

InChIKey

MXRMEHBVJBSIPI-UHFFFAOYSA-N

INCHI

1S/C24H14F4N4O/c25-19-5-4-16(10-18(19)24(26,27)28)32-22(33)8-3-15-12-30-20-6-1-13(9-17(20)23(15)32)14-2-7-21(29)31-11-14/h1-12H,(H2,29,31)

이성체 SMILES

C1=CC2=NC=C3C=CC(=O)N(C3=C2C=C1C4=CN=C(C=C4)N)C5=CC(=C(C=C5)F)C(F)(F)F

PubChem CID

51350805

분자량

450.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Trifluoromethylbenzenes Quinolines and derivatives Pyridinones Aminopyridines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds Primary amines Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Naphthyridine - Quinoline - Aminopyridine - Fluorobenzene - Halobenzene - Pyridinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Primary amine - Organic nitrogen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO
• 분자량: 450.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 450.11 Da
• Monoisotopic Mass: 450.11 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 761.000
• 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

자주 묻는 질문

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 1223002-54-7, the molecular formula is C24H14F4N4O, and the molecular weight is 450.39 g/mol. InChIKey MXRMEHBVJBSIPI-UHFFFAOYSA-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.