Standard InChI: InChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1
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Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
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Calculated Properties
Molecular Weight: 437.50
Molecular Weight (Monoisotopic): 437.1739
AlogP: 5.96
#Rotatable Bonds: 4
Polar Surface Area: 71.53
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄
CX Basic pKa: 3.41
CX LogP: 5.25
CX LogD: 5.25
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.43
Np Likeness Score: -0.79
References
1.Bregman H, Chakka N, Guzman-Perez A, Gunaydin H, Gu Y, Huang X, Berry V, Liu J, Teffera Y, Huang L, Egge B, Mullady EL, Schneider S, Andrews PS, Mishra A, Newcomb J, Serafino R, Strathdee CA, Turci SM, Wilson C, DiMauro EF.. (2013) Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors., 56 (11):[PMID:23701517][10.1021/jm4000038]
2. (2016) Oxazolidinone compounds and derivatives thereof,
3.Liu Z, Wang P, Wold EA, Song Q, Zhao C, Wang C, Zhou J.. (2021) Small-Molecule Inhibitors Targeting the Canonical WNT Signaling Pathway for the Treatment of Cancer., 64 (8.0):[PMID:33822624][10.1021/acs.jmedchem.0c01799]