| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194239
Max Phase: Preclinical
Molecular Formula: C16H22N2O2
Molecular Weight: 274.36
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(O)c1)N1CCC2(CCNCC2)CC1
Standard InChI: InChI=1S/C16H22N2O2/c19-14-3-1-2-13(12-14)15(20)18-10-6-16(7-11-18)4-8-17-9-5-16/h1-3,12,17,19H,4-11H2
Standard InChI Key: HFZAJVWWVSFUHY-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 274.36 | Molecular Weight (Monoisotopic): 274.1681 | AlogP: 2.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 10.34 | CX LogP: 0.10 | CX LogD: -1.09 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.47 |
References
| 1. Bavo F, de-Jong H, Petersen J, Falk-Petersen CB, Löffler R, Sparrow E, Rostrup F, Eliasen JN, Wilhelmsen KS, Barslund K, Bundgaard C, Nielsen B, Kristiansen U, Wellendorph P, Bogdanov Y, Frølund B.. (2021) Structure-Activity Studies of 3,9-Diazaspiro[5.5]undecane-Based γ-Aminobutyric Acid Type A Receptor Antagonists with Immunomodulatory Effect., 64 (24.0): [PMID:34908407] [10.1021/acs.jmedchem.1c00290] |
Source
Source(1):