| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4226027
Max Phase: Preclinical
Molecular Formula: C25H38O4
Molecular Weight: 402.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCCC(=O)O)CC[C@]3(C)[C@H]1CC2
Standard InChI: InChI=1S/C25H38O4/c1-24-13-5-6-20(24)19-10-9-17-16-18(11-15-25(17,2)21(19)12-14-24)29-23(28)8-4-3-7-22(26)27/h9,18-21H,3-8,10-16H2,1-2H3,(H,26,27)/t18-,19-,20-,21-,24-,25-/m0/s1
Standard InChI Key: VGXKMWPNJIWCNF-FYVXYBBASA-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: 5.90 | #Rotatable Bonds: 6 |
| 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: 4.26 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 2.19 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.34 | Np Likeness Score: 2.05 |
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):