| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3735191
Max Phase: Preclinical
Molecular Formula: C24H33N2O2
Molecular Weight: 381.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1OCC(C)NCc1ccc2c(c1)C(C)(C)N([O])C2(C)C
Standard InChI: InChI=1S/C24H33N2O2/c1-16-9-8-10-17(2)22(16)28-15-18(3)25-14-19-11-12-20-21(13-19)24(6,7)26(27)23(20,4)5/h8-13,18,25H,14-15H2,1-7H3
Standard InChI Key: YUCRXYCRHRJJLA-UHFFFAOYSA-N
Associated Targets(non-human)
Right atrium 265 Activities
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 381.54 | Molecular Weight (Monoisotopic): 381.2542 | AlogP: 4.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 44.40 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 5.03 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -0.41 |
References
| 1. Chau BA, Drummond G, Jackson WR, Jarrott B, Miller AA, Subasinghe KR, Tan CYR, White PJ, Wright CE, Ziogas J. (2015) Synthesis of six mexiletine derivatives with isoindolines attached as potential antioxidants and their evaluation as cardioprotective agents, 6 (4): [10.1039/C4MD00459K] |
Source
Source(1):