| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548602
Max Phase: Preclinical
Molecular Formula: C27H46O2
Molecular Weight: 402.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](CCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C27H46O2/c1-18(11-13-24(2,3)28)21-9-10-22-20-8-7-19-17-25(4,29)15-16-26(19,5)23(20)12-14-27(21,22)6/h7,18,20-23,28-29H,8-17H2,1-6H3/t18-,20-,21+,22-,23-,25-,26-,27+/m0/s1
Standard InChI Key: GLXBRGHIMATFKV-ACEZCWTCSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
Glutamate NMDA receptor; GRIN1/GRIN2A 719 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: Unknown | 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 |
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Properties
| Molecular Weight: 402.66 | Molecular Weight (Monoisotopic): 402.3498 | AlogP: 6.50 | #Rotatable Bonds: 4 |
| 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: 5.48 | CX LogD: 5.48 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: 2.57 |
References
| 1. La DS, Salituro FG, Martinez Botella G, Griffin AM, Bai Z, Ackley MA, Dai J, Doherty JJ, Harrison BL, Hoffmann EC, Kazdoba TM, Lewis MC, Quirk MC, Robichaud AJ.. (2019) Neuroactive Steroid N-Methyl-d-aspartate Receptor Positive Allosteric Modulators: Synthesis, SAR, and Pharmacological Activity., 62 (16): [PMID:31390523] [10.1021/acs.jmedchem.9b00591] |
Source
Source(1):