| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184260
Max Phase: Preclinical
Molecular Formula: C21H24N2O3
Molecular Weight: 352.43
Associated Items:
Representations
Canonical SMILES: CN(C)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)CN(C)C)ccc1O2
Standard InChI: InChI=1S/C21H24N2O3/c1-22(2)12-18(24)14-5-7-20-16(9-14)11-17-10-15(6-8-21(17)26-20)19(25)13-23(3)4/h5-10H,11-13H2,1-4H3
Standard InChI Key: MCGUIXIFIYPRRO-UHFFFAOYSA-N
Associated Targets(non-human)
Vaccinia virus 4609 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: 352.43 | Molecular Weight (Monoisotopic): 352.1787 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.86 | CX LogP: 2.49 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -0.25 |
References
| 1. Maia M, Resende DISP, Durães F, Pinto MMM, Sousa E.. (2021) Xanthenes in Medicinal Chemistry - Synthetic strategies and biological activities., 210 [PMID:33310284] [10.1016/j.ejmech.2020.113085] |
Source
Source(1):