| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228274
Max Phase: Preclinical
Molecular Formula: C26H38O5
Molecular Weight: 430.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)CCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C26H38O5/c1-25-14-12-18(31-24(30)7-5-3-4-6-23(28)29)16-17(25)8-9-19-20-10-11-22(27)26(20,2)15-13-21(19)25/h8,18-21H,3-7,9-16H2,1-2H3,(H,28,29)/t18-,19-,20-,21-,25-,26-/m0/s1
Standard InChI Key: HBNWDXCQNMQBIX-PAASFTFBSA-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: 5.47 | #Rotatable Bonds: 7 |
| 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: 4.11 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 1.87 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 1.81 |
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):