Standard InChI: InChI=1S/C23H28N2O4/c1-28-21-8-4-5-9-22(21)29-16-19(26)15-24-12-10-18(11-13-24)25-14-17-6-2-3-7-20(17)23(25)27/h2-9,18-19,26H,10-16H2,1H3
Standard InChI Key: WWJPTIQVZZTQLJ-UHFFFAOYSA-N
Associated Targets(Human)
Sodium channel protein type IX alpha subunit 8393 Activities
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Sodium channel protein type I alpha subunit 483 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Associated Targets(non-human)
Sodium channel protein type 9 subunit alpha 111 Activities
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Sodium channel protein type 1 subunit alpha 8 Activities
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Plasma 6361 Activities
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Mus musculus 284745 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: 396.49
Molecular Weight (Monoisotopic): 396.2049
AlogP: 2.56
#Rotatable Bonds: 7
Polar Surface Area: 62.24
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.82
CX Basic pKa: 8.05
CX LogP: 1.91
CX LogD: 1.17
Aromatic Rings: 2
Heavy Atoms: 29
QED Weighted: 0.78
Np Likeness Score: -0.69
References
1.Suzuki S, Kuroda T, Kimoto H, Domon Y, Kubota K, Kitano Y, Yokoyama T, Shimizugawa A, Sugita R, Koishi R, Asano D, Tamaki K, Shinozuka T, Kobayashi H.. (2015) Discovery of (phenoxy-2-hydroxypropyl)piperidines as a novel class of voltage-gated sodium channel 1.7 inhibitors., 25 (22):[PMID:26358159][10.1016/j.bmcl.2015.09.005]
