| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266289
Max Phase: Preclinical
Molecular Formula: C21H32O2
Molecular Weight: 316.49
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C21H32O2/c1-12(22)15-6-7-16-14-5-4-13-10-18-19(23-18)11-21(13,3)17(14)8-9-20(15,16)2/h13-19H,4-11H2,1-3H3/t13-,14-,15+,16-,17-,18-,19+,20+,21-/m0/s1
Standard InChI Key: UCSWPLHVWDXPMC-WVFTZONGSA-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: 316.49 | Molecular Weight (Monoisotopic): 316.2402 | AlogP: 4.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.60 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: 2.47 |
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):