| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798069
Max Phase: Preclinical
Molecular Formula: C26H35N3O
Molecular Weight: 405.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
Standard InChI: InChI=1S/C26H35N3O/c1-4-14-28(15-5-2)25(30)22-18-26(6-3)13-9-16-27-17-12-20-19-10-7-8-11-21(19)29(22)23(20)24(26)27/h7-8,10-11,18,24H,4-6,9,12-17H2,1-3H3/t24-,26+/m1/s1
Standard InChI Key: CYUZLTUMLMOZCN-RSXGOPAZSA-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: 405.59 | Molecular Weight (Monoisotopic): 405.2780 | AlogP: 5.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 28.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.67 | CX LogP: 4.73 | CX LogD: 4.66 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: 0.20 |
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):