| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275473
Max Phase: Preclinical
Molecular Formula: C21H32O3
Molecular Weight: 332.48
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CC[C@@H](O)CC45)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C21H32O3/c1-12(22)15-3-4-16-14-10-19-18-9-13(23)5-8-21(18,11-24-19)17(14)6-7-20(15,16)2/h13-19,23H,3-11H2,1-2H3/t13-,14+,15-,16+,17+,18?,19-,20-,21+/m1/s1
Standard InChI Key: MJKFBXQOTMBQFK-JHNISPNSSA-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: 332.48 | Molecular Weight (Monoisotopic): 332.2351 | AlogP: 3.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 2.61 |
References
| 1. Blanco MJ, La D, Coughlin Q, Newman CA, Griffin AM, Harrison BL, Salituro FG.. (2018) Breakthroughs in neuroactive steroid drug discovery., 28 (2): [PMID:29223589] [10.1016/j.bmcl.2017.11.043] |
Source
Source(1):