ChemComp-N7R: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)a...

基本情報

• 登録情報: データベース: PDB化学物質要素 / ID: N7R
• 名称: 名称: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide; 日化辞名称: テルカゲパント

ウィキペディア

ウィキペディア - Telcagepant: Telcagepant (INN) (code name MK-0974) is a calcitonin gene-related peptide receptor antagonist which was an investigational drug for the acute treatment and prevention of migraine, developed by Merck & Co.

In the acute treatment of migraine, it was found to have equal efficacy to rizatriptan and zolmitriptan.

A Phase IIa clinical trial studying telcagepant for the prophylaxis of episodic migraine was stopped on March 26, 2009, after the "identification of two patients with significant elevations in serum transaminases". A memo to study locations stated that telcagepant had preliminarily been reported to increase the hepatic liver enzyme alanine transaminase (ALT) levels in "11 out of 660 randomized (double-blinded) study participants." All study participants were told to stop taking the medication.

In July 2011, Merck announced that it had discontinued development of telcagepant.

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• コメント: 薬剤, アンタゴニスト*YM

Chemical information

組成

組成式: C₂₆H₂₇F₅N₆O₃ / 原子数: 67 / 化学式量: 566.523 / 形式電荷: 0

その他

3n7r

タイプ: NON-POLYMER / PDB分類: HETAIN / 3文字コード: N7R / 理論座標の詳細: Corina / モデル座標のPDB-ID: 3N7R

履歴

作成	2010年6月11日
aromatic_flag"を修正	2011年6月4日
記述子を修正	2011年6月4日

• 外部リンク: UniChem / BindingDB / ChEMBL / DrugBank / GtoPharmacology / 日化辞 / PubChem / PubChem_TPharma / SureChEMBL / ZINC / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5
• CACTVS 3.370: Fc1cccc([CH]2CC[CH](NC(=O)N3CC[CH](CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)c1F
• OpenEye OEToolkits 1.7.0: c1cc(c(c(c1)F)F)C2CCC(C(=O)N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccnc5NC4=O

SMILES CANONICAL

• CACTVS 3.370: Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CC[C@@H](CC3)N4C(=O)Nc5ncccc45)C(=O)N(C2)CC(F)(F)F)c1F
• OpenEye OEToolkits 1.7.0: c1cc(c(c(c1)F)F)[C@@H]2CC[C@H](C(=O)N(C2)CC(F)(F)F)NC(=O)N3CCC(CC3)N4c5cccnc5NC4=O

InChI

• InChI 1.03: InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1

InChIKey

• InChI 1.03: CGDZXLJGHVKVIE-DNVCBOLYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
• OpenEye OEToolkits 1.7.0: N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

PDBエントリ

全1件を表示しています

PDB-3n7r:
Crystal structure of the ectodomain complex of the CGRP receptor, a Class-B GPCR, reveals the site of drug antagonism