| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225836
Max Phase: Preclinical
Molecular Formula: C22H32O4
Molecular Weight: 360.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](OC(=O)CC(=O)O)CC[C@]3(C)[C@H]1CC2
Standard InChI: InChI=1S/C22H32O4/c1-21-9-3-4-17(21)16-6-5-14-12-15(26-20(25)13-19(23)24)7-11-22(14,2)18(16)8-10-21/h5,15-18H,3-4,6-13H2,1-2H3,(H,23,24)/t15-,16-,17-,18-,21-,22-/m0/s1
Standard InChI Key: ANCXIWMCVOPPIQ-CSOYKPOESA-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: 360.49 | Molecular Weight (Monoisotopic): 360.2301 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.13 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 1.28 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 2.40 |
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):