| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5186559
Max Phase: Preclinical
Molecular Formula: C20H21NO5
Molecular Weight: 355.39
Associated Items:
Representations
Canonical SMILES: CN1CCc2cc3c(cc2[C@H]1[C@@H]1OCC2=C1C=CC1OCOC21)OCO3
Standard InChI: InChI=1S/C20H21NO5/c1-21-5-4-11-6-16-17(25-9-24-16)7-13(11)18(21)20-12-2-3-15-19(26-10-23-15)14(12)8-22-20/h2-3,6-7,15,18-20H,4-5,8-10H2,1H3/t15?,18-,19?,20+/m0/s1
Standard InChI Key: IKVQQXGYHLZXPD-FOCMDNRUSA-N
Associated Targets(Human)
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 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: 355.39 | Molecular Weight (Monoisotopic): 355.1420 | AlogP: 1.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.60 | CX LogP: 1.63 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: 1.56 |
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):