| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796539
Max Phase: Preclinical
Molecular Formula: C25H33N3O2
Molecular Weight: 407.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCNC(=O)OCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
Standard InChI: InChI=1S/C25H33N3O2/c1-3-5-13-26-24(29)30-17-18-16-25(4-2)12-8-14-27-15-11-20-19-9-6-7-10-21(19)28(18)22(20)23(25)27/h6-7,9-10,16,23H,3-5,8,11-15,17H2,1-2H3,(H,26,29)/t23-,25+/m1/s1
Standard InChI Key: KRWIJZSGRQFNPS-NOZRDPDXSA-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: 407.56 | Molecular Weight (Monoisotopic): 407.2573 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.08 | CX LogP: 4.51 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: 0.43 |
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):