| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798410
Max Phase: Preclinical
Molecular Formula: C24H31N3O
Molecular Weight: 377.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@]12C=C(CNC(=O)C(C)C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
Standard InChI: InChI=1S/C24H31N3O/c1-4-24-11-7-12-26-13-10-19-18-8-5-6-9-20(18)27(21(19)22(24)26)17(14-24)15-25-23(28)16(2)3/h5-6,8-9,14,16,22H,4,7,10-13,15H2,1-3H3,(H,25,28)/t22-,24+/m1/s1
Standard InChI Key: LAQHXASGQCABBP-VWNXMTODSA-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: 377.53 | Molecular Weight (Monoisotopic): 377.2467 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.17 | CX LogP: 3.81 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.86 | Np Likeness Score: 0.45 |
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):