Basic Information
VGSC-DB ID NA5917
PubChem CID 2160
IUPAC Name N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
Molecular Formula C20H23N
Molecular Weight 277.4g/mol
IC50/EC50* (nM) 105000
Target Nav1.9
Binding Site 8
Organism Human
UniProt Name SCNBA_HUMAN
UniProt ID Q9UI33
SMILES CN(C)CCC=C1c2ccccc2CCc2ccccc21
Category Small molecules
InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
InChI Key KRMDCWKBEZIMAB-UHFFFAOYSA-N
Article DOI 10.1371/journal.pone.0161450
PMID 27556810
Authors Lin Z, Santos S, Padilla K, Printzenhoff D, Castle NA
Institution Pfizer Inc.
Calculated Properties
Heavy Atom Count 21 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 1 Computed by RDKit
Hydrogen Bond Donor Count 0 Computed by RDKit
Rotatable Bond Count 3 Computed by RDKit
logP 4.79 Computed by ADMETlab2.0
logS -4.74 Computed by ADMETlab2.0
logD 3.73 Computed by ADMETlab2.0