Standard InChI: InChI=1S/C27H23N3O3/c31-26-15-23-22(17-29(26)16-20-9-3-1-4-10-20)18-30(27(32)28-23)24-13-7-8-14-25(24)33-19-21-11-5-2-6-12-21/h1-15,17H,16,18-19H2,(H,28,32)
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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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Biocomponents
Calculated Properties
Molecular Weight: 437.50
Molecular Weight (Monoisotopic): 437.1739
AlogP: 5.03
#Rotatable Bonds: 6
Polar Surface Area: 63.57
Molecular Species: NEUTRAL
HBA: 4
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.95
CX Basic pKa: ┄
CX LogP: 3.57
CX LogD: 3.57
Aromatic Rings: 4
Heavy Atoms: 33
QED Weighted: 0.46
Np Likeness Score: -0.83
References
1.Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.. (2017) Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2., 60 (13):[PMID:28586220][10.1021/acs.jmedchem.7b00461]
2.Iwatani-Yoshihara, Misa M and 13 more authors. 2017-07-13 Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. [PMID:28586220]