| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640615
Max Phase: Preclinical
Molecular Formula: C19H31NO3
Molecular Weight: 321.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@]34C)C1CC[C@@H]2[N+](=O)[O-]
Standard InChI: InChI=1S/C19H31NO3/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20(22)23)19(15,2)10-8-16(14)18/h12-17,21H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,17-,18-,19-/m0/s1
Standard InChI Key: VHIMUDDHWXRBRO-ILBJSTGGSA-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: 321.46 | Molecular Weight (Monoisotopic): 321.2304 | AlogP: 4.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: 1.76 |
References
| 1. (2013) Androstane and pregnane steroids with potent allosteric GABA receptor chloride ionophore modulating properties, |
Source
Source(1):