The page will load shortly, Thanks for your patience!
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
The page will load shortly, Thanks for your patience!
Calculated Properties
Molecular Weight: 313.36
Molecular Weight (Monoisotopic): 313.1539
AlogP: 2.08
#Rotatable Bonds: 7
Polar Surface Area: 105.22
Molecular Species: NEUTRAL
HBA: 7
HBD: 3
#RO5 Violations: ┄
HBA (Lipinski): 7
HBD (Lipinski): 4
#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄
CX Basic pKa: 6.83
CX LogP: 0.81
CX LogD: 0.71
Aromatic Rings: 2
Heavy Atoms: 23
QED Weighted: 0.67
Np Likeness Score: -1.11
References
1.Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S.. (2022) Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces., 65 (23.0):[PMID:36069712][10.1021/acs.jmedchem.2c00813]