| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228540
Max Phase: Preclinical
Molecular Formula: C26H38O5
Molecular Weight: 430.59
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)CCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H38O5/c1-16(27)20-9-10-21-19-8-7-17-15-18(31-24(30)6-4-5-23(28)29)11-13-25(17,2)22(19)12-14-26(20,21)3/h7,18-22H,4-6,8-15H2,1-3H3,(H,28,29)/t18-,19-,20+,21-,22-,25-,26+/m0/s1
Standard InChI Key: FQPYDDPGOROZFM-JRMIMQNLSA-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: 430.59 | Molecular Weight (Monoisotopic): 430.2719 | AlogP: 5.32 | #Rotatable Bonds: 6 |
| 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: 4.25 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 1.29 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 2.01 |
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):