| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521106
Max Phase: Preclinical
Molecular Formula: C28H48O2
Molecular Weight: 416.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(C)(C)CC[C@@H](C)[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/C28H48O2/c1-19(12-14-25(2,3)30-7)22-10-11-23-21-9-8-20-18-26(4,29)16-17-27(20,5)24(21)13-15-28(22,23)6/h8,19,21-24,29H,9-18H2,1-7H3/t19-,21+,22-,23+,24+,26+,27+,28-/m1/s1
Standard InChI Key: QIPGCNGAWOUAEB-LTOXSCOASA-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 |
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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: 416.69 | Molecular Weight (Monoisotopic): 416.3654 | AlogP: 7.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 2.39 |
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):