| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521650
Max Phase: Preclinical
Molecular Formula: C26H34N2O6
Molecular Weight: 470.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(CC(O)COc2cc3c(cc2OC)C(=O)C(C)OC3)CC1
Standard InChI: InChI=1S/C26H34N2O6/c1-4-32-23-8-6-5-7-22(23)28-11-9-27(10-12-28)15-20(29)17-34-25-13-19-16-33-18(2)26(30)21(19)14-24(25)31-3/h5-8,13-14,18,20,29H,4,9-12,15-17H2,1-3H3
Standard InChI Key: DCKSIZXXDVJSDL-UHFFFAOYSA-N
Associated Targets(non-human)
Thoracic aorta 838 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: 470.57 | Molecular Weight (Monoisotopic): 470.2417 | AlogP: 2.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 80.70 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.40 | CX LogP: 2.69 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -0.62 |
References
| 1. Xie S, Li X, Yu H, Zhang P, Wang J, Wang C, Xu S, Wu Z, Liu J, Zhu Z, Xu J.. (2019) Design, synthesis and biological evaluation of isochroman-4-one hybrids bearing piperazine moiety as antihypertensive agent candidates., 27 (13): [PMID:31078380] [10.1016/j.bmc.2019.05.004] |
Source
Source(1):