| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4573703
Max Phase: Preclinical
Molecular Formula: C24H30N2O5
Molecular Weight: 426.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1OCC(O)CN1CCN(c3ccccc3)CC1)COC(C)C2=O
Standard InChI: InChI=1S/C24H30N2O5/c1-17-23(28)20-8-9-22(29-2)24(21(20)16-30-17)31-15-19(27)14-25-10-12-26(13-11-25)18-6-4-3-5-7-18/h3-9,17,19,27H,10-16H2,1-2H3
Standard InChI Key: AGBIABPYFBNSSX-UHFFFAOYSA-N
Associated Targets(non-human)
Thoracic aorta 838 Activities
Alpha-1d adrenergic receptor 1475 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 426.51 | Molecular Weight (Monoisotopic): 426.2155 | AlogP: 2.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 2.49 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.73 | Np Likeness Score: -0.44 |
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):