| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225041
Max Phase: Preclinical
Molecular Formula: C28H42O5
Molecular Weight: 458.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)CCCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C28H42O5/c1-27-16-14-20(33-26(32)9-7-5-3-4-6-8-25(30)31)18-19(27)10-11-21-22-12-13-24(29)28(22,2)17-15-23(21)27/h10,20-23H,3-9,11-18H2,1-2H3,(H,30,31)/t20-,21-,22-,23-,27-,28-/m0/s1
Standard InChI Key: MROKFPZJYMXPMH-APJCQQALSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2b 1028 Activities
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: 458.64 | Molecular Weight (Monoisotopic): 458.3032 | AlogP: 6.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.45 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 3.00 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: 1.70 |
References
| 1. Krausova B, Slavikova B, Nekardova M, Hubalkova P, Vyklicky V, Chodounska H, Vyklicky L, Kudova E.. (2018) Positive Modulators of the N-Methyl-d-aspartate Receptor: Structure-Activity Relationship Study of Steroidal 3-Hemiesters., 61 (10): [PMID:29708744] [10.1021/acs.jmedchem.8b00255] |
Source
Source(1):