| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275410
Max Phase: Preclinical
Molecular Formula: C26H44O2
Molecular Weight: 388.64
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@H]4[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H44O2/c1-16(2)25(28)12-5-17(3)23-10-11-24-22-8-6-18-15-19(27)7-9-20(18)21(22)13-14-26(23,24)4/h6,16-17,19-25,27-28H,5,7-15H2,1-4H3/t17-,19+,20+,21-,22-,23-,24+,25+,26-/m1/s1
Standard InChI Key: UXHWCCTTYYMZQM-KPJWHWHYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor 6467 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.64 | Molecular Weight (Monoisotopic): 388.3341 | AlogP: 5.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.50 | CX LogD: 5.50 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 2.86 |
References
| 1. Blanco MJ, La D, Coughlin Q, Newman CA, Griffin AM, Harrison BL, Salituro FG.. (2018) Breakthroughs in neuroactive steroid drug discovery., 28 (2): [PMID:29223589] [10.1016/j.bmcl.2017.11.043] |
Source
Source(1):