| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4113150
Max Phase: Preclinical
Molecular Formula: C20H31NO
Molecular Weight: 301.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]1C[C@@]3(C)C(CC[C@@H]3C#N)CC12
Standard InChI: InChI=1S/C20H31NO/c1-19-8-7-17(22)9-14(19)4-3-13-11-20(2)15(10-18(13)19)5-6-16(20)12-21/h13-18,22H,3-11H2,1-2H3/t13-,14-,15?,16-,17+,18?,19-,20+/m1/s1
Standard InChI Key: QAOFFMPLTCFECC-NJOPEQPYSA-N
Associated Targets(non-human)
GABA receptor alpha-4 subunit 24 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: 301.47 | Molecular Weight (Monoisotopic): 301.2406 | AlogP: 4.53 | #Rotatable Bonds: 0 |
| Polar Surface Area: 44.02 | 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: 3.72 | CX LogD: 3.72 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: 1.91 |
References
| 1. (2016) Neuroactive substituted cyclopenta[b]phenanthrenes as modulators for GABA type-A receptors, |
Source
Source(1):