Standard InChI: InChI=1S/C17H27N5O3/c1-17(2,3)25-16(24)22-9-6-12(7-10-22)14(23)19-8-4-5-13-11-20-15(18)21-13/h4-5,11-12H,6-10H2,1-3H3,(H,19,23)(H3,18,20,21)/b5-4+
Potassium voltage-gated channel subfamily A member 5 19 Activities
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Potassium voltage-gated channel subfamily A member 6 27 Activities
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Potassium voltage-gated channel subfamily H member 1 18 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 349.44
Molecular Weight (Monoisotopic): 349.2114
AlogP: 1.77
#Rotatable Bonds: 4
Polar Surface Area: 113.34
Molecular Species: BASE
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.52
CX LogP: 0.89
CX LogD: -0.13
Aromatic Rings: 1
Heavy Atoms: 25
QED Weighted: 0.77
Np Likeness Score: -0.56
References
1.Zidar N, Žula A, Tomašič T, Rogers M, Kirby RW, Tytgat J, Peigneur S, Kikelj D, Ilaš J, Mašič LP.. (2017) Clathrodin, hymenidin and oroidin, and their synthetic analogues as inhibitors of the voltage-gated potassium channels., 139 [PMID:28802123][10.1016/j.ejmech.2017.08.015]
