| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201051
Max Phase: Preclinical
Molecular Formula: C20H37NO4
Molecular Weight: 355.52
Associated Items:
Representations
Canonical SMILES: CC12CC3CC(C)(C1)CC(NCCOCCOCCOCCO)(C3)C2
Standard InChI: InChI=1S/C20H37NO4/c1-18-11-17-12-19(2,14-18)16-20(13-17,15-18)21-3-5-23-7-9-25-10-8-24-6-4-22/h17,21-22H,3-16H2,1-2H3
Standard InChI Key: XZXTWSSKVOIBRH-UHFFFAOYSA-N
Associated Targets(non-human)
HT-22 3261 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 355.52 | Molecular Weight (Monoisotopic): 355.2723 | AlogP: 2.37 | #Rotatable Bonds: 12 |
| Polar Surface Area: 59.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.36 | CX LogP: 1.67 | CX LogD: -1.11 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.14 |
References
| 1. Lu K, Wang Y, Zhang H, Tian C, Wang W, Yang T, Qi B, Wu S.. (2022) Rational Design of a Theranostic Agent Triggered by Endogenous Nitric Oxide in a Cellular Model of Alzheimer's Disease., 65 (13.0): [PMID:35729801] [10.1021/acs.jmedchem.2c00399] |
Source
Source(1):