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75747-14-7

75747-14-7 structural image
Product Name: 17-AAG
Formula: C31H43N3O8
Synonyms: 17-(Allylamino)geldanamycin;17-AAG;17-Demethoxy-17-allylamino geldanamycin;Geldanamycin,17-demethoxy-17-(2-propenylamino)-;Tanespimycin
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SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H317:Sensitisation, Skin
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P272:Contaminated work clothing should not be allowed out of the workplace.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P333+P313:IF SKIN irritation or rash occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 585.7 g/mol
XLogP3 2.6
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 9
Rotatable Bond Count 7
Exact Mass 585.30501534 g/mol
Monoisotopic Mass 585.30501534 g/mol
Topological Polar Surface Area 166 Ų
Heavy Atom Count 42
Formal Charge 0
Complexity 1210
Isotope Atom Count 0
Defined Atom Stereocenter Count 6
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 3
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Tanespimycin is a 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has a role as an antineoplastic agent, a Hsp90 inhibitor and an apoptosis inducer. It is a secondary amino compound, an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones. It is functionally related to a geldanamycin.