| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225526
Max Phase: Preclinical
Molecular Formula: C29H44O5
Molecular Weight: 472.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C29H44O5/c1-19(30)23-12-13-24-22-11-10-20-18-21(34-27(33)9-7-5-4-6-8-26(31)32)14-16-28(20,2)25(22)15-17-29(23,24)3/h10,21-25H,4-9,11-18H2,1-3H3,(H,31,32)/t21-,22-,23+,24-,25-,28-,29+/m0/s1
Standard InChI Key: NSPUHAKNRIBLRN-SQQHQBGRSA-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: 472.67 | Molecular Weight (Monoisotopic): 472.3189 | AlogP: 6.49 | #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: 4.27 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 2.64 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: 1.89 |
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):