| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878837
Max Phase: Preclinical
Molecular Formula: C20H35NO2
Molecular Weight: 321.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(N)[C@H]4CC[C@@]3(C1)[C@H](CO)[C@H]2O
Standard InChI: InChI=1S/C20H35NO2/c1-17-9-5-15-18(2)7-4-8-19(3,21)14(18)6-10-20(15,12-17)13(11-22)16(17)23/h13-16,22-23H,4-12,21H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-/m1/s1
Standard InChI Key: LOSUHMVZAVYESC-WWWUCTDISA-N
Associated Targets(non-human)
Danio rerio 3092 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 321.50 | Molecular Weight (Monoisotopic): 321.2668 | AlogP: 3.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.48 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.72 | CX LogP: 1.99 | CX LogD: -0.86 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: 2.44 |
References
| 1. Zhang H, Liu B, Xu G, Xu C, Ou E, Liu J, Sun X, Zhao Y.. (2021) Synthesis and in vivo screening of isosteviol derivatives as new cardioprotective agents., 219 [PMID:33862515] [10.1016/j.ejmech.2021.113396] |
Source
Source(1):