| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306084
Max Phase: Preclinical
Molecular Formula: C20H26N2O2
Molecular Weight: 326.44
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC1CCN(C(=O)c2ccco2)CC1)c1ccccc1
Standard InChI: InChI=1S/C20H26N2O2/c1-15(2)19(16-7-4-3-5-8-16)21-17-10-12-22(13-11-17)20(23)18-9-6-14-24-18/h3-9,14-15,17,19,21H,10-13H2,1-2H3/t19-/m0/s1
Standard InChI Key: SYINVSXAPVDNCZ-IBGZPJMESA-N
Associated Targets(Human)
HepG2 196354 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: 326.44 | Molecular Weight (Monoisotopic): 326.1994 | AlogP: 3.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.48 | 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: 9.91 | CX LogP: 3.00 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.26 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):