| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276729
Max Phase: Preclinical
Molecular Formula: C26H41NO5
Molecular Weight: 447.62
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H41NO5/c1-15(28)19-6-7-20-18-5-4-16-14-17(32-24(31)22(27)8-9-23(29)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22H,4-14,27H2,1-3H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
Standard InChI Key: NPNQUIGAVYTZLM-ZLXRDAIVSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2B 726 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: 447.62 | Molecular Weight (Monoisotopic): 447.2985 | AlogP: 4.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.69 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 7.41 | CX LogP: 1.46 | CX LogD: 1.21 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: 1.84 |
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):