panulisib - Moligand™ , Serine/threonine-protein kinase receptor R3 inhibitor, CAS No.1356033-60-7, Serine/threonine-protein kinase receptor R3 inhibitor

CAS: 1356033-60-7 Cat. No.: P612623 分子式: C₂₇H₂₀F₃N₉ 分子量: 527.5 PubChem CID: 56947515

GRADE & PURITY Moligand™

Synonyms

GTPL9916 | PANULISIB [WHO-DD] | 1356033-60-7 | S9WA04F921 | example 96 [WO2012007926A1] | SCHEMBL367229 | Panulisib | (E)-N-(8-(6-Amino-5-(trifluoromethyl)pyridin-3-yl)-1-(6-(2-cyanopropan-2-yl)pyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-yliden

Storage

Room temperature

Specifications

同義語

GTPL9916 | PANULISIB [WHO-DD] | 1356033-60-7 | S9WA04F921 | example 96 [WO2012007926A1] | SCHEMBL367229 | Panulisib | (E)-N-(8-(6-Amino-5-(trifluoromethyl)pyridin-3-yl)-1-(6-(2-cyanopropan-2-yl)pyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-yliden

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Serine/threonine-protein kinase receptor R3 inhibitor

製品の性質

• ALogP: 3.7

名前と識別子

• カノニカル・スマイル: CC(C)(C#N)C1=NC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=NC#N)C)C5=CC(=C(N=C5)N)C(F)(F)F
• IUPAC Name: [8-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-1-[6-(2-cyanopropan-2-yl)pyridin-3-yl]-3-methylimidazo[4,5-c]quinolin-2-ylidene]cyanamide
• InChIKey: VJLRLTSXTLICIR-UHFFFAOYSA-N
• INCHI: 1S/C27H20F3N9/c1-26(2,13-31)22-7-5-17(11-35-22)39-23-18-8-15(16-9-19(27(28,29)30)24(33)36-10-16)4-6-20(18)34-12-21(23)38(3)25(39)37-14-32/h4-12H,1-3H3,(H2,33,36)
• 異性体SMILES: CC(C)(C#N)C1=NC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=NC#N)C)C5=CC(=C(N=C5)N)C(F)(F)F
• 代替CAS番号: 1356033-60-7
• PubChem CID: 56947515
• 分子量: 527.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Imidazoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Imidazoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoquinolines
• Alternative Parents: Imidazo-[4,5-c]pyridines Aminopyridines and derivatives N-substituted imidazoles Imidolactams Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazoquinoline - Imidazopyridine - Imidazo-[4,5-c]pyridine - Aminopyridine - N-substituted imidazole - Pyridine - Imidolactam - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.
• 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）

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (1 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 (1 Activities)

Discover Target: PIK3CA

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

PIK3CB Tchem Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (1 Activities)

Discover Target: PIK3CB

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

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (1 Activities)

Discover Target: PIK3CD

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

ACVRL1 Tchem Serine/threonine-protein kinase receptor R3 (1 Activities)

Discover Target: ACVRL1

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

MTOR Tclin Serine/threonine-protein kinase mTOR (1 Activities)

Discover Target: MTOR

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

化学的性質と物理的性質

• 分子量: 527.500 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 527.179 Da
• Monoisotopic Mass: 527.179 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1040.000
• 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

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1356033-60-7, the molecular formula is C27H20F3N9, and the molecular weight is 527.5 g/mol. InChIKey VJLRLTSXTLICIR-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.