| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4109137
Max Phase: Preclinical
Molecular Formula: C18H29NO3
Molecular Weight: 307.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@H]2[N+](=O)[O-]
Standard InChI: InChI=1S/C18H29NO3/c1-18-10-12-3-2-11-8-14(20)5-6-15(11)16(12)9-13(18)4-7-17(18)19(21)22/h11-17,20H,2-10H2,1H3/t11-,12-,13+,14+,15-,16-,17+,18+/m1/s1
Standard InChI Key: XXCQLTKYCVBKRB-GLHLSZGBSA-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: 307.43 | Molecular Weight (Monoisotopic): 307.2147 | AlogP: 3.65 | #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: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: 1.76 |
References
| 1. (2016) Neuroactive substituted cyclopenta[b]phenanthrenes as modulators for GABA type-A receptors, |
Source
Source(1):