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

HCID 2455
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Basic information

CAS
223499-30-7
Standard SMILES
Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIKey
XPRZIORDEVHURQ-UHFFFAOYSA-N
Molecular formula
C15H9F6N5OS
Average molar mass
421.3 g/mol
Monoisotopic mass
421.04320023

Overview

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

Names & identifiers

Preferred name
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
English name
BTP2
Molecular formula
C15H9F6N5OS
Molecular weight
421.32

Names & synonyms

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
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
101 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
11
Rotatable bonds
3
Heavy atoms
28

Physicochemical properties

Melting point
165 · 165-167 °C
Density
1.63 · 1.63±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
10 mg/mL, · DMSO: soluble10mg/mL, clear
pka
10.53 · 10.53±0.70(Predicted)
form
Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
risk_code
22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Applications · 2 items

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

General DescriptionA 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.

Suppliers72 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]

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Compound notes

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