| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165822
Max Phase: Preclinical
Molecular Formula: C21H32N2O2
Molecular Weight: 344.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [3H][C@@H]1[C@H](O)CC[C@]2(C)[C@@H]3[C@@H](CC[C@@]12[3H])[C@@H]1CC[C@H](C(C)=O)[C@@]1(C)CC31N=N1
Standard InChI: InChI=1S/C21H32N2O2/c1-12(24)16-6-7-17-15-5-4-13-10-14(25)8-9-19(13,2)18(15)21(22-23-21)11-20(16,17)3/h13-18,25H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20+/m0/s1/i10T,13T/t10-,13-,14+,15-,16+,17-,18-,19-,20+
Standard InChI Key: XTYPPDSIUKPGGA-KSLSHNILSA-N
Associated Targets(Human)
GABA receptor beta-3 subunit 28 Activities
GABA receptor alpha-1 subunit 399 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 344.50 | Molecular Weight (Monoisotopic): 344.2464 | AlogP: 4.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 62.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: 2.07 |
References
| 1. Savechenkov PY, Chiara DC, Desai R, Stern AT, Zhou X, Ziemba AM, Szabo AL, Zhang Y, Cohen JB, Forman SA, Miller KW, Bruzik KS.. (2017) Synthesis and pharmacological evaluation of neurosteroid photoaffinity ligands., 136 [PMID:28505538] [10.1016/j.ejmech.2017.04.043] |
Source
Source(1):