| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4577745
Max Phase: Preclinical
Molecular Formula: C25H32N2O6
Molecular Weight: 456.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCC(O)CN1CCN(c3ccccc3OC)CC1)C(=O)C(C)OC2
Standard InChI: InChI=1S/C25H32N2O6/c1-17-25(29)20-13-24(23(31-3)12-18(20)15-32-17)33-16-19(28)14-26-8-10-27(11-9-26)21-6-4-5-7-22(21)30-2/h4-7,12-13,17,19,28H,8-11,14-16H2,1-3H3
Standard InChI Key: LZCPWDCONVMGNN-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: 456.54 | Molecular Weight (Monoisotopic): 456.2260 | AlogP: 2.37 | #Rotatable Bonds: 8 |
| 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: 6.39 | CX LogP: 2.33 | CX LogD: 2.29 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.65 | Np Likeness Score: -0.55 |
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):