| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228864
Max Phase: Preclinical
Molecular Formula: C25H38O4
Molecular Weight: 402.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C25H38O4/c1-4-16-6-8-20-19-7-5-17-15-18(29-23(28)10-9-22(26)27)11-13-25(17,3)21(19)12-14-24(16,20)2/h5,16,18-21H,4,6-15H2,1-3H3,(H,26,27)/t16-,18-,19-,20-,21-,24+,25-/m0/s1
Standard InChI Key: VGXONZFELQXFLV-XGZCAYLGSA-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: 402.58 | Molecular Weight (Monoisotopic): 402.2770 | AlogP: 5.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 5.03 | CX LogD: 1.91 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 2.13 |
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):