4-methyl-4'-(3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl)-1,2,3-thiadiazole-5-carboxanilide
BTP2 · BPT2 · CS-2404 · YM-5883 · YM-58483 · YM-58483(BTP2) · YM-58483【Y4895】 · YM-58483 (YM58483
식별자 및 물리적 특성
| CAS No. | 223499-30-7 |
|---|---|
| 분자식 | C15H9F6N5OS |
| 평균 분자량 | 421.3 g/mol |
| 단동위원소 질량 | 421.04320023 g/mol |
| SMILES | Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 |
| InChIKey | XPRZIORDEVHURQ-UHFFFAOYSA-N |
| PubChem CID | 2455 |
| ChEMBL | CHEMBL262766 |
| EC No. | 636-569-2 |
| DTXSID | DTXSID50274370 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 101 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 11 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 28 |
| 형식 전하 | 0 |
| 복잡도 | 568 |
| 녹는점 | 165-167 °C |
| 밀도 | 1.63±0.1 g/cm3(Predicted) |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO: 용해성10mg/mL, 투명 |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 10.53±0.70(Predicted) |
| 색상 | 흰색에서 베이지색 |
| 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 |
안전 및 규제
| GHS 분류 | WarningH302 (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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/37 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
CRAC Channel Inhibitor BTP2 is a cell-permeable analog of BTP. A pyrazole derivative which inhibits activation-induced Ca2+ influx in rats.
일반 설명
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.