ID: ALA183545
Chembl Id: CHEMBL183545
PubChem CID: 11723357
Max Phase: Preclinical
Molecular Formula: C20H19N3O
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NC(=O)/C=C/c1ccccc1)c1cccc(-n2cccn2)c1
Standard InChI: InChI=1S/C20H19N3O/c1-16(22-20(24)12-11-17-7-3-2-4-8-17)18-9-5-10-19(15-18)23-14-6-13-21-23/h2-16H,1H3,(H,22,24)/b12-11+/t16-/m0/s1
Standard InChI Key: SWFAVHKZUYCOJU-PCUGXKRQSA-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: 317.39 | Molecular Weight (Monoisotopic): 317.1528 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.62 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.77 |
| 1. L'Heureux A, Martel A, He H, Chen J, Sun LQ, Starrett JE, Natale J, Dworetzky SI, Knox RJ, Harden DG, Weaver D, Thompson MW, Wu YJ.. (2005) (S,E)-N-[1-(3-heteroarylphenyl)ethyl]-3-(2-fluorophenyl)acrylamides: synthesis and KCNQ2 potassium channel opener activity., 15 (2): [PMID:15603955] [10.1016/j.bmcl.2004.10.065] |
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