Alvespimycin - Moligand™, ≥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 분자식: C₃₂H₄₈N₄O₈ 분자량: 616.75 EC 번호: 154-807-9

등급 & 순도 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

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

A synthetic Geldanamycin derivative and inhibitor of Hsp90.

사양

동의어

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

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

17-DMAG, 17-dimethylaminoethylamino-17-demethoxygeldanamycin, is a synthetic derivative of the antibiotic Geldanamycin with lower hepatotoxicity than the parent antibiotic and higher potency and availability than the similar derivative 17-AAG .17-DMAG is

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

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

순수함

≥98%

이름과 식별자

Pubchem Sid

528776339

정식 스마일

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

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)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC

대체 CAS

467214-20-6

MeSH 용어

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

분자량

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
    • 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 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
• 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: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 용해성: Soluble in water, ethanol (10 mg/mL), and DMSO (>25 mg/mL).
• 분자량: 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