A66 - ≥98% , CAS No.1166227-08-2

CAS: 1166227-08-2 Cat. No.: A128051 分子式: C₁₇H₂₃N₅O₂S₂ 分子量: 393.53 PubChem CID: 42636535

GRADE & PURITY ≥98%

Synonyms

AKOS025293511 | BDBM50042922 | CHEBI:91449 | C71541 | SMR004702785 | s2636 | SCHEMBL14833311 | A66, >=98% (HPLC) | BA41291 | A66;CCT128930 | AC-33133 | EX-A1124 | (S)-N1-(2-(tert-butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide | AS-7

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

AKOS025293511 | BDBM50042922 | CHEBI:91449 | C71541 | SMR004702785 | s2636 | SCHEMBL14833311 | A66, >=98% (HPLC) | BA41291 | A66;CCT128930 | AC-33133 | EX-A1124 | (S)-N1-(2-(tert-butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide | AS-7

仕様と純度

≥98%

生化学的・生理学的メカニズム

Potent and selective PI 3-kinase p110αinhibitor (IC50= 32 nM). Exhibits >100-fold selectivity for p110αover other PI 3-kinase isoforms. Inhibits Akt signaling and tumor growth in SK-OV-3 xenografts in mice. A66 is a potent and highly selective inhibitor o

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

純度

≥98%

名前と識別子

パブケム・シド

504770203

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770203

カノニカル・スマイル

CC1=C(SC(=N1)NC(=O)N2CCCC2C(=O)N)C3=CSC(=N3)C(C)(C)C

IUPAC Name

(2S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

InChIKey

HBPXWEPKNBHKAX-NSHDSACASA-N

INCHI

1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1

異性体SMILES

CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CSC(=N3)C(C)(C)C

PubChem CID

42636535

分子量

393.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Pyrrolidinecarboxamides 2,4,5-trisubstituted thiazoles 2,4-disubstituted thiazoles Heteroaromatic compounds Ureas Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - 2,4,5-trisubstituted 1,3-thiazole - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Pyrrolidine-1-carboxamide - 2,4-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Pyrrolidine - Thiazole - Primary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Urea - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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）

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (2 Activities)

Discover Target: PIK3CA

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

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

Caco-2 (12174 Activities)

Explore this target

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

PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)

Discover Target: PIK3C2B

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

PIK3C2A Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha (139 Activities)

Discover Target: PIK3C2A

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

PIK3C2G Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma (327 Activities)

Discover Target: PIK3C2G

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Liver microsome (341 Activities)

Explore this target

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

Pik3cb Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (66 Activities)

Discover Target: Pik3cb

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: Solvent:DMSO, Max Conc. mg/mL: 39.35, Max Conc. mM: 100
• 分子量: 393.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 393.129 Da
• Monoisotopic Mass: 393.129 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 556.000
• 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