| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285617
Max Phase: Preclinical
Molecular Formula: C21H30O3
Molecular Weight: 330.47
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O)C[C@@H]5O[C@H](C[C@]12C)[C@@H]3[C@]45C
Standard InChI: InChI=1S/C21H30O3/c1-11(22)15-6-7-16-14-5-4-12-8-13(23)9-18-21(12,3)19(14)17(24-18)10-20(15,16)2/h8,13-19,23H,4-7,9-10H2,1-3H3/t13-,14-,15+,16-,17+,18-,19+,20+,21+/m0/s1
Standard InChI Key: NLCQTQAUAJGNLL-FDKYLEAMSA-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: 330.47 | Molecular Weight (Monoisotopic): 330.2195 | AlogP: 3.50 | #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: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 2.95 |
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):