| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306048
Max Phase: Preclinical
Molecular Formula: C18H24N2O3
Molecular Weight: 316.40
Associated Items:
Representations
Canonical SMILES: CCc1onc(C)c1C1CCCN1Cc1ccc(OC)c(O)c1
Standard InChI: InChI=1S/C18H24N2O3/c1-4-16-18(12(2)19-23-16)14-6-5-9-20(14)11-13-7-8-17(22-3)15(21)10-13/h7-8,10,14,21H,4-6,9,11H2,1-3H3
Standard InChI Key: JYXXTSYBGKPUAS-UHFFFAOYSA-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: 316.40 | Molecular Weight (Monoisotopic): 316.1787 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 7.44 | CX LogP: 2.86 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.63 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):