Molecular Details
DICL_CP_0329678
- (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0329678
PubChem CID
Molecular Formula
C17H18N6 Molecular Weight
306.373 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
HFNKQEVNSGCOJV-OAHLLOKOSA-N
InChI
InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,1...
IUPAC Name
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
41 44 0 0 0 0 0 0 0 0999 V2000
1.1676 -4.1863 0.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3367 -3.7234 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7176 -3.134...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily M member 6
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: >10000 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
23
Rotatable Bonds
4
logP
3.4664
Complexity
86.3347
TPSA (Ų)
83.18
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
4