Standard InChI: InChI=1S/C23H19F2N5O2/c24-23(25)11-14-29(22(31)17-6-2-4-8-19(17)30-26-12-13-27-30)15-20(23)32-21-10-9-16-5-1-3-7-18(16)28-21/h1-10,12-13,20H,11,14-15H2/t20-/m0/s1
Sodium channel protein type V alpha subunit 3462 Activities
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Associated Targets(non-human)
Orexin receptor 1 669 Activities
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Orexin receptor 2 79 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: 435.43
Molecular Weight (Monoisotopic): 435.1507
AlogP: 3.74
#Rotatable Bonds: 4
Polar Surface Area: 73.14
Molecular Species: NEUTRAL
HBA: 6
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 2.22
CX LogP: 3.72
CX LogD: 3.72
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.49
Np Likeness Score: -1.03
References
1.Raheem IT, Breslin MJ, Bruno J, Cabalu TD, Cooke A, Cox CD, Cui D, Garson S, Gotter AL, Fox SV, Harrell CM, Kuduk SD, Lemaire W, Prueksaritanont T, Renger JJ, Stump C, Tannenbaum PL, Williams PD, Winrow CJ, Coleman PJ.. (2015) Discovery of piperidine ethers as selective orexin receptor antagonists (SORAs) inspired by filorexant., 25 (3):[PMID:25577040][10.1016/j.bmcl.2014.12.056]
2.Stump CA, Cooke AJ, Bruno J, Cabalu TD, Gotter AL, Harell CM, Kuduk SD, McDonald TP, O'Brien J, Renger JJ, Williams PD, Winrow CJ, Coleman PJ.. (2016) Discovery of highly potent and selective orexin 1 receptor antagonists (1-SORAs) suitable for in vivo interrogation of orexin 1 receptor pharmacology., 26 (23):[PMID:27818110][10.1016/j.bmcl.2016.10.019]
