| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184078
Max Phase: Preclinical
Molecular Formula: C25H30N2O6
Molecular Weight: 454.52
Associated Items:
Representations
Canonical SMILES: CC1=C(N2CCC(C3CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O
Standard InChI: InChI=1S/C25H30N2O6/c1-14-17(3-4-19-20(14)12-32-25(19)31)22(28)11-26-8-5-16(6-9-26)18-7-10-27(23(18)29)21-13-33-24(30)15(21)2/h3-4,16,18,22,28H,5-13H2,1-2H3/t18?,22-/m0/s1
Standard InChI Key: XBWUCHWXKYDPQE-YSYXNDDBSA-N
Associated Targets(Human)
ATP-sensitive inward rectifier potassium channel 1 862 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 454.52 | Molecular Weight (Monoisotopic): 454.2104 | AlogP: 2.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 8.27 | CX LogP: 1.57 | CX LogD: 0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.68 | Np Likeness Score: 0.19 |
References
| 1. Silva JG, de Miranda AS, Ismail FMD, Barbosa LCA.. (2022) Synthesis and medicinal chemistry of tetronamides: Promising agrochemicals and antitumoral compounds., 67 [PMID:35598527] [10.1016/j.bmc.2022.116815] |
Source
Source(1):