17-AAG - ≥98% , CAS No.75747-14-7

CAS: 75747-14-7 Cat. No.: A126970 분자식: C₃₁H₄₃N₃O₈ 분자량: 585.69

등급 & 순도 ≥98%

Synonyms

Allylamino-17-demethoxygeldanamycin, 17- | CNF1010 | CNF-1010 | 17-(Allylamino) Geldanamycin | BRN 0888706 | NSC330507 | NSC-330507 | SCHEMBL309550 | CHEBI:64153 | NCGC00163424-01 | KOS 953 | Tanespimycin (17-AAG) | C76418 | UNII-4GY0AVT3L4 | 17AAG | 17-A

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

개요

17-AAG (Tanespimycin) is a potent HSP90 inhibitor with IC50 of 5 nM, having a 100-fold higher binding affinity for HSP90 derived from tumour cells than HSP90 from normal cells.
A potent Hsp90 inhibitor for tumor cells

사양

동의어

Allylamino-17-demethoxygeldanamycin, 17- | CNF1010 | CNF-1010 | 17-(Allylamino) Geldanamycin | BRN 0888706 | NSC330507 | NSC-330507 | SCHEMBL309550 | CHEBI:64153 | NCGC00163424-01 | KOS 953 | Tanespimycin (17-AAG) | C76418 | UNII-4GY0AVT3L4 | 17AAG | 17-A

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

17-AAG is a less toxic and more stable analog of geldanamycin. It acts an Hsp90 inhibitor that displays a 100-fold higher affinity for Hsp90 derived from tumor cells compared to Hsp90 from normal cells. 17-AAG inhibits Akt1 (Akt) activation and expression

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

참고

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순수함

≥98%

이름과 식별자

Pubchem Sid

504764267

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764267

정식 스마일

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

IUPAC Name

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

InChIKey

AYUNIORJHRXIBJ-TXHRRWQRSA-N

INCHI

1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

이성체 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)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC

WGK 독일

3

분자량

585.69

Reaxy-Rn

29616581

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29616581&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Macrolactams
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Macrolactams
• Alternative Parents: Vinylogous amides Carbamate esters 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 - 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
• 설명: 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: 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

관련 대상(인간)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (24 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 (11 Activities)

Discover Target: HSP90AB1

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

화학 및 물리적 특성

• 용해성: Soluble in DMSO (≥20 mg/ml at 25 °C), methanol (10 mg/ml), chloroform (10 mg/ml yielding a clear purple solution), water (<1 mg/ml at 25 °C), and ethanol (≥5 mg/ml at 25 °C).
• 감도: Light sensitive
• 분자량: 585.700 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 585.305 Da
• Monoisotopic Mass: 585.305 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1210.000
• 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