| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776020
Max Phase: Preclinical
Molecular Formula: C22H26N2O2
Molecular Weight: 350.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(C)=O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C22H26N2O2/c1-3-22-10-6-11-23-12-9-18-17-7-4-5-8-19(17)24(20(18)21(22)23)16(13-22)14-26-15(2)25/h4-5,7-8,13,21H,3,6,9-12,14H2,1-2H3/t21-,22+/m1/s1
Standard InChI Key: FTVDDLKJLYKEII-YADHBBJMSA-N
Associated Targets(non-human)
INS1(832/13) 136 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: 350.46 | Molecular Weight (Monoisotopic): 350.1994 | AlogP: 4.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 34.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.08 | CX LogP: 3.30 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: 0.99 |
References
| 1. Wang J,Lv X,Xu J,Liu X,Du T,Sun G,Chen J,Shen X,Wang J,Hu L. (2020) Design, synthesis and biological evaluation of vincamine derivatives as potential pancreatic β-cells protective agents for the treatment of type 2 diabetes mellitus., 188 [PMID:31918073] [10.1016/j.ejmech.2019.111976] |
Source
Source(1):