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ID: ALA4545892
Max Phase: Preclinical
Molecular Formula: C23H25F3N2O
Molecular Weight: 402.46
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: CCCCCCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
Standard InChI: InChI=1S/C23H25F3N2O/c1-2-3-4-5-6-22(29)27-20-11-12-21-18(15-20)13-14-28(21)16-17-7-9-19(10-8-17)23(24,25)26/h7-15H,2-6,16H2,1H3,(H,27,29)
Standard InChI Key: YOOQNABHIRSAHK-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 402.46Molecular Weight (Monoisotopic): 402.1919AlogP: 6.62#Rotatable Bonds: 8Polar Surface Area: 34.03Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.96CX Basic pKa: CX LogP: 6.61CX LogD: 6.61Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.42Np Likeness Score: -1.37
References 1. Ostacolo C, Miceli F, Di Sarno V, Nappi P, Iraci N, Soldovieri MV, Ciaglia T, Ambrosino P, Vestuto V, Lauritano A, Musella S, Pepe G, Basilicata MG, Manfra M, Perinelli DR, Novellino E, Bertamino A, Gomez-Monterrey IM, Campiglia P, Taglialatela M.. (2020) Synthesis and Pharmacological Characterization of Conformationally Restricted Retigabine Analogues as Novel Neuronal Kv7 Channel Activators., 63 (1): [PMID:31815462 ] [10.1021/acs.jmedchem.9b00796 ]
