| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228317
Max Phase: Preclinical
Molecular Formula: C27H40O5
Molecular Weight: 444.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C27H40O5/c1-26-15-13-19(32-25(31)8-6-4-3-5-7-24(29)30)17-18(26)9-10-20-21-11-12-23(28)27(21,2)16-14-22(20)26/h9,19-22H,3-8,10-17H2,1-2H3,(H,29,30)/t19-,20-,21-,22-,26-,27-/m0/s1
Standard InChI Key: ZPTVNOIINPLCQE-ZTFSMFBVSA-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: 444.61 | Molecular Weight (Monoisotopic): 444.2876 | AlogP: 5.86 | #Rotatable Bonds: 8 |
| 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: 5.41 | CX LogD: 2.42 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: 1.75 |
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):