| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3640616
Max Phase: Preclinical
Molecular Formula: C20H33NO3
Molecular Weight: 335.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4[N+](=O)[O-])C3CC[C@H]2C1
Standard InChI: InChI=1S/C20H33NO3/c1-18(22)10-11-19(2)13(12-18)4-5-14-15-6-7-17(21(23)24)20(15,3)9-8-16(14)19/h13-17,22H,4-12H2,1-3H3/t13-,14?,15?,16?,17-,18+,19-,20-/m0/s1
Standard InChI Key: SCLZOWKUTFYLGM-UOXHNUPUSA-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: 335.49 | Molecular Weight (Monoisotopic): 335.2460 | AlogP: 4.43 | #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: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: 1.76 |
References
| 1. (2013) Androstane and pregnane steroids with potent allosteric GABA receptor chloride ionophore modulating properties, |
Source
Source(1):