| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640617
Max Phase: Preclinical
Molecular Formula: C20H34OS
Molecular Weight: 322.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
Standard InChI: InChI=1S/C20H34OS/c1-19-10-8-14(21)12-13(19)4-5-15-16-6-7-18(22-3)20(16,2)11-9-17(15)19/h13-18,21H,4-12H2,1-3H3/t13-,14+,15?,16?,17?,18-,19-,20-/m0/s1
Standard InChI Key: YURKCPXCRYAJFP-NSZABGKFSA-N
Associated Targets(non-human)
GABA-B receptor 1 79 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 322.56 | Molecular Weight (Monoisotopic): 322.2330 | AlogP: 5.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 1.97 |
References
| 1. (2013) Androstane and pregnane steroids with potent allosteric GABA receptor chloride ionophore modulating properties, |
Source
Source(1):