タナプロゲット
Tanaproget
基本情報
- CAS
304853-42-7- 標準SMILES
Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2- InChIKey
PYVFWTPEBMRKSR-UHFFFAOYSA-N- 分子式
- C16H15N3OS
- 平均分子量
- 297.4 g/mol
- 単同位体質量
- 297.0935831
概要
Tanaproget (NSP-989) is an investigational non-steroidal progestin. It is a high affinity, high efficacy agonist of the progesterone receptor (PR) with a much more selective binding profile relative to most conventional progestins. Because of this tanaproget may prove to produce fewer side effects in comparison. It is currently in the process of being developed for clinical use as a contraceptive by Ligand Pharmaceuticals. An analog of tanaproget, 4-fluoropropyltanaproget (18F), has been developed as a radiotracer for imaging of the PR in positron emission tomography.
名称と識別子
- 優先名称
- Tanaproget
- IUPAC
- 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile
- 現地名
- タナプロゲット
- 英語名
- NSP989
- 分子式
- C16H15N3OS
- 分子量
- 297.37
名称と別名
Tanaproget304853-42-7NSP-989W9F9H8GXWR5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrileDTXSID001845565-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitriletanaprogetumRefChem:891070DTXCID401070475-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile1H-Pyrrole-2-carbonitrile, 5-(1,4-dihydro-4,4-dimethyl-2-thioxo-2H-3,1-benzoxazin-6-yl)-1-methyl-
名称をさらに表示
タナプロゲットNSP989Tanaproget (NSP989)NSP9895-(1,4-dihydro-4,4-dimethyl-2-thioxo-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-Pyrrole-2-carbonitrile5-(4,4-Dimethyl-2-thioxo-1,4-dihydro-2H-benzo[d][1,3]oxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile
5-(4,4-dimethyl-2-thioxo-2,4-dihydro-1H-benzo[d][1,3]oxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrileTanaproget [USAN]Tanaproget [USAN:INN]UNII-W9F9H8GXWR1zucNSP 989TANAPROGET [INN]Tanaproget (USAN/INN)
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 82.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 483
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
LogP3.4
物理化学的性質
- 融点
- 225 · 225-228℃
- 沸点
- 441.3 · 441.3±55.0 °C(Predicted)
- 比重(密度)
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- Soluble in DMSO
- 外見
- Powder
- 酸解離定数(Pka)
- 11.84 · 11.84±0.40(Predicted)
- 色
- Light yellow to yellow
- InChI
- 1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
- InChIKey
- PYVFWTPEBMRKSR-UHFFFAOYSA-N
- SMILES
- S=C1Nc2c(cc(cc2)c3[n](c(cc3)C#N)C)C(O1)(C)C
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P260, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
安全データ
- Hazard Classifications
- Repr. 1B
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
応用分野
使用Oral contraception; nonsteroidal ligand for the progesterone receptor.
関連反応
2 件
化合物ノート
読み込み中…