| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2440295
Max Phase: Preclinical
Molecular Formula: C21H23ClN2O3
Molecular Weight: 386.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H23ClN2O3/c1-3-13-23-21(26)19(20(25)15-5-7-16(22)8-6-15)14-24-17-9-11-18(12-10-17)27-4-2/h5-12,14,24H,3-4,13H2,1-2H3,(H,23,26)/b19-14-
Standard InChI Key: HMRWJLKGQUMXKG-RGEXLXHISA-N
Associated Targets(Human)
GABA-A receptor; agonist GABA site 140 Activities
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 |
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: 386.88 | Molecular Weight (Monoisotopic): 386.1397 | AlogP: 4.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: -1.31 |
References
| 1. Hogenkamp DJ, Ford-Hutchinson TA, Li WY, Whittemore ER, Yoshimura RF, Tran MB, Johnstone TB, Bascom GD, Rollins H, Lu L, Gee KW.. (2013) Design, synthesis, and activity of a series of arylpyrid-3-ylmethanones as type I positive allosteric modulators of α7 nicotinic acetylcholine receptors., 56 (21): [PMID:24098954] [10.1021/jm400704g] |
Source
Source(1):