Atamestane

HCID 57050CAS 96301-34-7

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Grundinformationen

Standard-SMILES: CC1=CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIKey: PEPMWUSGRKINHX-TXTPUJOMSA-N
Summenformel: C20H26O2
Durchschnittliche Molmasse: 298,4 g/mol
Monoisotopische Masse: 298,19328007

Überblick

Atamestane has been used in trials studying the treatment of Breast Cancer, Breast Neoplasms, and Neoplasms, Hormone-Dependent.

Namen und Bezeichner

Bevorzugter Name: Atamestane
IUPAC: (8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
Englischer Name: atamestane
Summenformel: C20H26O2
Molmasse: 298.42

Namen und Synonyme

ATAMESTANE96301-34-7AtamestanoAtamestanum1-Methylandrosta-1,4-diene-3,17-dioneSH-489Androsta-1,4-diene-3,17-dione, 1-methyl-62GA3K28B61-methyl-1,4-androstadiene-3,17-dioneDTXSID30869268SH489RefChem:115401

Weitere Namen anzeigen

Aconitine Impurity 3Norgestrel Impurity 2(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione

DTXCID901519069(1S,2S,10R,11S,15S)-2,3,15-trimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-3,6-diene-5,14-dioneAtamestane [INN]Atamestanum [Latin]Atamestano [Spanish]CCRIS 6528UNII-62GA3K28B6(8R,9S,10S,13S,14S)-1,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

Datenbank-Bezeichner

CAS: 96301-34-7
PubChem CID: 57050
DTXSID: DTXSID30869268
ChEMBL: CHEMBL2105987
UNII: 62GA3K28B6
Nikkaji: J401.576B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 22
Formalladung: 0
Komplexität: 626

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-167 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
Siedepunkt: 443 · 443.0±45.0 °C(Predicted)
Dichte: 1.12 · 1.12±0.1 g/cm3(Predicted)
EPA chemische Informationen: 1 · 1-Methylandrosta-1,4-diene-3,17-dione (96301-34-7)

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.