| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306079
Max Phase: Preclinical
Molecular Formula: C18H14FN3O3
Molecular Weight: 339.33
Associated Items:
Representations
Canonical SMILES: COc1cc(F)ccc1NC(=O)c1ccc(-c2ccccn2)[nH]c1=O
Standard InChI: InChI=1S/C18H14FN3O3/c1-25-16-10-11(19)5-7-15(16)22-18(24)12-6-8-14(21-17(12)23)13-4-2-3-9-20-13/h2-10H,1H3,(H,21,23)(H,22,24)
Standard InChI Key: RJUGBMIPRHCSOA-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: 339.33 | Molecular Weight (Monoisotopic): 339.1019 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.29 | CX Basic pKa: 4.03 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.91 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):