| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284331
Max Phase: Preclinical
Molecular Formula: C28H46O5
Molecular Weight: 462.67
Associated Items:
Representations
Canonical SMILES: COCCC(CO)(CCOC)C(=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/C28H46O5/c1-26-10-9-21-19(6-5-18-15-23-24(33-23)16-27(18,21)2)20(26)7-8-22(26)25(30)28(17-29,11-13-31-3)12-14-32-4/h18-24,29H,5-17H2,1-4H3/t18-,19-,20-,21-,22+,23-,24+,26-,27-/m0/s1
Standard InChI Key: XFCADDNODBZLEV-RFZBSLDMSA-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: 462.67 | Molecular Weight (Monoisotopic): 462.3345 | AlogP: 4.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: 1.66 |
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):