Standard InChI: InChI=1S/C20H26N4O/c1-13-19-16(15-9-5-6-10-17(15)23-19)11-18(22-13)20(25)24-21-12-14-7-3-2-4-8-14/h5-6,9-10,12-14,18,22-23H,2-4,7-8,11H2,1H3,(H,24,25)/b21-12+/t13?,18-/m1/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: 338.46
Molecular Weight (Monoisotopic): 338.2107
AlogP: 3.43
#Rotatable Bonds: 3
Polar Surface Area: 69.28
Molecular Species: NEUTRAL
HBA: 3
HBD: 3
#RO5 Violations: ┄
HBA (Lipinski): 5
HBD (Lipinski): 3
#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.75
CX Basic pKa: 7.21
CX LogP: 3.07
CX LogD: 2.86
Aromatic Rings: 2
Heavy Atoms: 25
QED Weighted: 0.59
Np Likeness Score: 0.03
References
1.Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X.. (2021) A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective., 225 [PMID:34479038][10.1016/j.ejmech.2021.113815]