アルベスピマイシン - モリガンド™, ≥98 , Inhibitor of heat shock protein 90 alpha family class A member 1, CAS No.467214-20-6, Inhibitor of heat shock protein 90 alpha family class A member 1

CAS: 467214-20-6 Cat. No.: A125535 分子式: C₃₂H₄₈N₄O₈ 分子量: 616.75 EC番号: 154-807-9

グレード＆純度 Moligand™, ≥98%

Synonyms

NSC 707545 | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate | 17-DMAG | ((4E,6Z,8S,9S,10E,12S,13R,14S,1

Storage

20℃で保存

Shipped In

アイスチェスト＋アイスパッド

概要

合成ゲルダナマイシン誘導体でHsp90阻害剤。

仕様

同義語

NSC 707545 | (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate | 17-DMAG | ((4E,6Z,8S,9S,10E,12S,13R,14S,1

仕様と純度

モリガンド™, ≥98

生化学的・生理学的メカニズム

17-DMAG、17-ジメチルアミノエチルアミノ-17-demethoxygeldanamycinは、親抗生物質よりも低い肝毒性と同様の誘導体17-AAGよりも高い効力と可用性を持つ抗生物質Geldanamycinの合成誘導体である。

保管条件

20℃で保存

入荷

アイスチェスト＋アイスパッド

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Inhibitor of heat shock protein 90 alpha family class A member 1

純度

≥98%

名前と識別子

パブケム・シド

528776339

カノニカル・スマイル

CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC

IUPAC Name

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

InChIKey

KUFRQPKVAWMTJO-LMZWQJSESA-N

INCHI

1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1

異性体SMILES

C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC

代替CAS番号

467214-20-6

MeSH用語

17-(dimethylaminoethylamino)-17-demethoxy-geldanamycin;17-(dimethylaminoethylamino)-17-demethoxygeldanamycin;17-desmethoxy-17-n,n-dimethylaminoethylamino-geldanamycin;17-dimethylaminoethylamino-17-demethoxy-geldanamycin;17-DMAG;17DMAG;alvespimycin;KOS 102

分子量

616.75

Reaxy-Rn

25845674

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25845674&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Macrolactams

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Vinylogous amides Carbamate esters Trialkylamines Secondary carboxylic acid amides Secondary alcohols Organic carbonic acids and derivatives Lactams Cyclic ketones Enamines Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Macrolactam - Vinylogous amide - Carbamic acid ester - Amino acid or derivatives - Carboxamide group - Ketone - Lactam - Carbonic acid derivative - Secondary alcohol - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Enamine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Carbonyl group - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
• External Descriptors: tertiary amino compound - secondary amino compound - lactam - macrocycle - benzoquinones

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）

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (6 Activities)

Discover Target: HSP90AA1

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

HSP90AB1 Tchem Heat shock protein HSP 90-beta (4 Activities)

Discover Target: HSP90AB1

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

HIF1A Tchem Hypoxia-inducible factor 1-alpha (2 Activities)

Discover Target: HIF1A

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

• 溶解度: Soluble in water, ethanol (10 mg/mL), and DMSO (>25 mg/mL).
• 分子量: 616.700 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 616.347 Da
• Monoisotopic Mass: 616.347 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1