| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4790226
Max Phase: Preclinical
Molecular Formula: C23H29N3O2
Molecular Weight: 379.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(C(=O)NCCCO)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C23H29N3O2/c1-2-23-10-5-12-25-13-9-17-16-7-3-4-8-18(16)26(20(17)21(23)25)19(15-23)22(28)24-11-6-14-27/h3-4,7-8,15,21,27H,2,5-6,9-14H2,1H3,(H,24,28)/t21-,23+/m1/s1
Standard InChI Key: JPKCGOAVLPLARH-GGAORHGYSA-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: 379.50 | Molecular Weight (Monoisotopic): 379.2260 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.67 | CX LogP: 2.12 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: 0.57 |
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):