ID: ALA2440364
Chembl Id: CHEMBL2440364
PubChem CID: 73351120
Max Phase: Preclinical
Molecular Formula: C22H18F2N2O2
Molecular Weight: 380.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NC(=O)/C=C/c1cc(F)ccc1F)c1cccc(Oc2ccncc2)c1
Standard InChI: InChI=1S/C22H18F2N2O2/c1-15(26-22(27)8-5-17-13-18(23)6-7-21(17)24)16-3-2-4-20(14-16)28-19-9-11-25-12-10-19/h2-15H,1H3,(H,26,27)/b8-5+/t15-/m1/s1
Standard InChI Key: NVCQLCFDFSLHPE-SBJJXXPASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 380.39 | Molecular Weight (Monoisotopic): 380.1336 | AlogP: 5.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.95 | CX LogP: 4.26 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.39 |
| 1. 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] |
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