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(S,E)-3-(2-fluorophenyl)-N-(1-(3-(pyridin-3-yloxy)phenyl)ethyl)acrylamide ID: ALA401942
Chembl Id: CHEMBL401942
PubChem CID: 9950848
Max Phase: Preclinical
Molecular Formula: C22H19FN2O2
Molecular Weight: 362.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(Oc2cccnc2)c1
Standard InChI: InChI=1S/C22H19FN2O2/c1-16(25-22(26)12-11-17-6-2-3-10-21(17)23)18-7-4-8-19(14-18)27-20-9-5-13-24-15-20/h2-16H,1H3,(H,25,26)/b12-11+/t16-/m0/s1
Standard InChI Key: OJACUCXUGGOJND-PCUGXKRQSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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
Calculated Properties Molecular Weight: 362.40Molecular Weight (Monoisotopic): 362.1431AlogP: 4.90#Rotatable Bonds: 6Polar Surface Area: 51.22Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.61CX LogP: 4.12CX LogD: 4.12Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.63Np Likeness Score: -1.41
References 1. Munro G, Dalby-Brown W.. (2007) Kv7 (KCNQ) channel modulators and neuropathic pain., 50 (11): [PMID:17489574 ] [10.1021/jm060989l ] 2. Wu YJ, Conway CM, Sun LQ, Machet F, Chen J, Chen P, He H, Bourin C, Calandra V, Polino JL, Davis CD, Heman K, Gribkoff VK, Boissard CG, Knox RJ, Thompson MW, Fitzpatrick W, Weaver D, Harden DG, Natale J, Dworetzky SI, Starrett JE.. (2013) Discovery of (S,E)-3-(2-fluorophenyl)-N-(1-(3-(pyridin-3-yloxy)phenyl)ethyl)-acrylamide as a potent and efficacious KCNQ2 (Kv7.2) opener for the treatment of neuropathic pain., 23 (22): [PMID:24070783 ] [10.1016/j.bmcl.2013.08.092 ]