| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4540349
Max Phase: Preclinical
Molecular Formula: C23H32N2O7
Molecular Weight: 448.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OCC(O)CN1CCN(C(=O)C3CCCO3)CC1)COC(C)C2=O
Standard InChI: InChI=1S/C23H32N2O7/c1-15-22(27)18-11-20(29-2)21(10-16(18)13-31-15)32-14-17(26)12-24-5-7-25(8-6-24)23(28)19-4-3-9-30-19/h10-11,15,17,19,26H,3-9,12-14H2,1-2H3
Standard InChI Key: VLIHKUZWZUNJAS-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: 448.52 | Molecular Weight (Monoisotopic): 448.2210 | AlogP: 0.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.64 | CX LogP: 0.27 | CX LogD: 0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.66 | Np Likeness Score: -0.42 |
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):