Molecular Details
DICL_CP_0377979
- 1-[2-[(3R5R8R9R10S13S14S17S)-3-hydroxy-313-dimethyl-245678910111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0377979
PubChem CID
Molecular Formula
C25H35N3O2 Molecular Weight
409.574 g/mol
Synonyms/Alias
[Zuranolone; SAGE-217; 1632051-40-1; Zurzuvae; SGE-797; zuranolonum; Zuranolone [INN]; Zuranolone [USAN]; S-812217; ZuranoloneSAGE-217; 7ZW49N180B; 1-[2-[(3R5R8R9R10S13S14S17S)-3-hydroxy-313-dimethyl-...
InChI Key
HARRKNSQXBRBGZ-GVKWWOCJSA-N
InChI
InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-1...
IUPAC Name
1-[2-[(3R5R8R9R10S13S14S17S)-3-hydroxy-313-dimethyl-245678910111214151617-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CAS Number
1632051-40-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 34 0 0 0 0 0 0 0 0999 V2000
8.3365 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9812 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 -2...
Experimental Data
Activity Data
Target Ion Channel
A-type voltage-gated potassium channel KCND3/KChIP2.2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: >30000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−80 mV mV
Temperature
20−25 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
30
Rotatable Bonds
3
logP
4.3437
Complexity
113.1728
TPSA (Ų)
78.91
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
5