BTP-2

4-methyl-4'-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide

HCID 2455CAS 223499-30-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
分子式: C15H9F6N5OS
平均分子量: 421.3 g/mol
単同位体質量: 421.04320023

概要

potently inhibits store-operated sustained Ca2+ influx and IL-2 production in T lymphocytes

名称と識別子

優先名称: 4-methyl-4'-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide
IUPAC: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
現地名: BTP-2
英語名: BTP2
分子式: C15H9F6N5OS
分子量: 421.32

名称と別名

BTP2 cpdRefChem:5252754-methyl-4'-(3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide636-569-2223499-30-7YM-58483btp2CRAC Channel Inhibitor, BTP2YM 58483N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamideN-(4-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamideN-[4-[3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl]phenyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

名称をさらに表示

N-[4-[3,5-ビス(トリフルオロメチル)-1H-ピラゾール-1-イル]フェニル]-4-メチル-1,2,3-チアジアゾール-5-カルボアミドN-[4-[3,5-ジ(トリフルオロメチル)-1H-ピラゾール-1-イル]フェニル]-4-メチル-1,2,3-チアジアゾール-5-カルボアミドBTP-2N-{4-[3,5-ビス(トリフルオロメチル)-1H-ピラゾール-1-イル]フェニル}-4-メチル-1,2,3-チアジアゾール-5-カルボキサミドBPT2CS-2404YM-5883YM-58483(BTP2)YM-58483【Y4895】YM-58483 (YM58483YM-58483 (BTP2) ，S8380YM58483BPT2

CHEMBL262766n-{4-[3,5-bis(trifluoromethyl)-1h-pyrazol-1-yl]phenyl}-4-methyl-1,2,3-thiadiazole-5-carboxamideYM-58483 (BTP2 pound(c)BTP 2, N-?[4-?[3,?5-?bis(trifluoromethyl)-?1H-?pyrazol-?1-?yl]phenyl]-?4-?methyl-?1,?2,?3-?thiadiazole-?5-?carboxamideMFCD00220976YM-58483 (BTP2)Maybridge3_006679C15H9F6N5OS

データベース識別子

CAS: 223499-30-7
PubChem CID: 2455
DTXSID: DTXSID50274370
ChEMBL: CHEMBL262766
EC Number: 636-569-2
Nikkaji: J1.381.511I

物性

構造計算による物性

XLogP: 3.8
極性表面積: 101 Å²
水素結合供与体数: 1
水素結合受容体数: 11
回転可能結合数: 3
重原子数: 28
形式電荷: 0
複雑度: 568

物理化学的性質

融点: 165 · 165-167 °C
比重(密度): 1.63 · 1.63±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: 10 mg/mL、透明 · DMSO：可溶10mg/mL、透明
外見: 個体
酸解離定数(Pka): 10.53 · 10.53±0.70(Predicted)
色: 白からベージュ
InChI: 1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
SMILES: Cc1nnsc1C(=O)Nc2ccc(cc2)-n3nc(cc3C(F)(F)F)C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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 CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用CRAC Channel Inhibitor BTP2 is a cell-permeable analog of BTP. A pyrazole derivative which inhibits activation-induced Ca2+ influx in rats.

一般的な説明A cell-permeable pyrazole that acts as a more potent blocker of Stim1 and Orai1-coupled CRAC (Ca2+ release-activated Ca2+) channel-mediated SOCE (store-operated Ca2+ entry) in RBL-2H3 cells (IC50 = 590 nM by Fura-2; peak current density pA/pF = -1.13 and -7.50, respectively, with or without 3 μM BTP2/Pyr2 by whole cell clamp) than the transient receptor potential cation channel TRPC3-mediated ROCE (receptor-operated Ca2+ entry) inTRPC3-expressing HEK293 cells (IC50 = 4.21 μM by Fura-2; pA/pF = -1.54 and -18.50, respectively, with or without 3 μM BTP2/Pyr2). A great complement to Pyr 3 (Cat. No. 648490), Pyr6, and Pyr10 in Ca2+ signaling studies.

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