| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA38856
Max Phase: Preclinical
Molecular Formula: C21H34O2
Molecular Weight: 318.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
Standard InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17+,18?,19?,20-,21+/m0/s1
Standard InChI Key: AURFZBICLPNKBZ-LOPWJTSLSA-N
Associated Targets(Human)
GABA-A receptor; anion channel 986 Activities
Associated Targets(non-human)
GABA-B receptor 1 79 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 318.50 | Molecular Weight (Monoisotopic): 318.2559 | AlogP: 4.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 2.21 |
References
| 1. (2013) Androstane and pregnane steroids with potent allosteric GABA receptor chloride ionophore modulating properties, |
| 2. Sun S, Fu J.. (2018) Methyl-containing pharmaceuticals: Methylation in drug design., 28 (20.0): [PMID:30243589] [10.1016/j.bmcl.2018.09.016] |
Source
Source(2):