Basic Information
VGSC-DB ID NA3090
PubChem CID 71719899
IUPAC Name 5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
Molecular Formula C18H10ClF4N5O3S2
Molecular Weight 519.9g/mol
IC50/EC50* (nM) 30
Target Nav1.7
Binding Site unknown
Organism Human
UniProt Name SCN9A_HUMAN
UniProt ID Q15858
SMILES O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F
Category Small molecules
InChI InChI=1S/C18H10ClF4N5O3S2/c19-12-4-16(33(29,30)28-17-27-26-8-32-17)13(20)5-15(12)31-14-2-1-10(18(21,22)23)3-11(14)9-6-24-25-7-9/h1-8H,(H,24,25)(H,27,28)
InChI Key GPFRENFANBEZGZ-UHFFFAOYSA-N
Article DOI 10.1016/j.bmcl.2012.10.102
PMID 23177785
Authors Norinder, U; Ek, ME
Institution AstraZeneca
Calculated Properties
Heavy Atom Count 33 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 6 Computed by RDKit
logP 4.31 Computed by ADMETlab2.0
logS -4.85 Computed by ADMETlab2.0
logD 2.17 Computed by ADMETlab2.0