| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228835
Max Phase: Preclinical
Molecular Formula: C26H40O4
Molecular Weight: 416.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]3(C)[C@H]1CC2
Standard InChI: InChI=1S/C26H40O4/c1-25-14-6-7-21(25)20-11-10-18-17-19(12-16-26(18,2)22(20)13-15-25)30-24(29)9-5-3-4-8-23(27)28/h10,19-22H,3-9,11-17H2,1-2H3,(H,27,28)/t19-,20-,21-,22-,25-,26-/m0/s1
Standard InChI Key: BBSMGIZOGHOUNW-BNCSLUSBSA-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: 416.60 | Molecular Weight (Monoisotopic): 416.2927 | AlogP: 6.29 | #Rotatable Bonds: 7 |
| 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: 4.11 | CX Basic pKa: | CX LogP: 5.63 | CX LogD: 2.54 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: 2.02 |
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):