| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790382
Max Phase: Preclinical
Molecular Formula: C27H31N3
Molecular Weight: 397.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(CNCc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C27H31N3/c1-2-27-14-8-15-29-16-13-23-22-11-6-7-12-24(22)30(25(23)26(27)29)21(17-27)19-28-18-20-9-4-3-5-10-20/h3-7,9-12,17,26,28H,2,8,13-16,18-19H2,1H3/t26-,27+/m1/s1
Standard InChI Key: OQXHWXLECQGZPO-SXOMAYOGSA-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: 397.57 | Molecular Weight (Monoisotopic): 397.2518 | AlogP: 5.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 4.91 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: 0.40 |
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):