| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785209
Max Phase: Preclinical
Molecular Formula: C27H29N3O2
Molecular Weight: 427.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(COC(=O)Nc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C27H29N3O2/c1-2-27-14-8-15-29-16-13-22-21-11-6-7-12-23(21)30(24(22)25(27)29)20(17-27)18-32-26(31)28-19-9-4-3-5-10-19/h3-7,9-12,17,25H,2,8,13-16,18H2,1H3,(H,28,31)/t25-,27+/m1/s1
Standard InChI Key: BVBZDPPALUVQQU-VPUSJEBWSA-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: 427.55 | Molecular Weight (Monoisotopic): 427.2260 | AlogP: 5.83 | #Rotatable Bonds: 4 |
| 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: 13.03 | CX Basic pKa: 7.08 | CX LogP: 5.21 | CX LogD: 5.04 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: 0.25 |
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):