NS11021   Click here for help

GtoPdb Ligand ID: 11854

Synonyms: NS 11021 | NS-11021
Compound class: Synthetic organic
Comment: NS11021 activates KCa1.1 (KCNMA1) channels [1], by modulating gating kinetics (increasing the open probability) rather than altering single channel conductance. It is used as a tool compound for investigating the physiological and pathophysiological roles of KCa1.1 channels [2-3]. NS11021 has more potent activating effect on KCa1.1 channels than NS1619.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 110.61
Molecular weight 509.97
XLogP 6.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES S=C(Nc1ccc(cc1c1nn[nH]n1)Br)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric SMILES c1cc(c(cc1Br)c1n[nH]nn1)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C16H9BrF6N6S/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChI Key MDKAFDIKYQMOMF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]thiourea
Synonyms Click here for help
NS 11021 | NS-11021
Database Links Click here for help
CAS Registry No. 956014-19-0 (source: PubChem)
ChEMBL Ligand CHEMBL4303589
GtoPdb PubChem SID 461663410
PubChem CID 24825677
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