| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306115
Max Phase: Preclinical
Molecular Formula: C15H12ClNO2
Molecular Weight: 273.72
Associated Items:
Representations
Canonical SMILES: ON=C1C[C@@H](c2ccc(Cl)cc2)Oc2ccccc21
Standard InChI: InChI=1S/C15H12ClNO2/c16-11-7-5-10(6-8-11)15-9-13(17-18)12-3-1-2-4-14(12)19-15/h1-8,15,18H,9H2/t15-/m0/s1
Standard InChI Key: LNIUSMGRSBSFKY-HNNXBMFYSA-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: 273.72 | Molecular Weight (Monoisotopic): 273.0557 | AlogP: 4.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.82 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.59 | CX Basic pKa: | CX LogP: 3.71 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: 0.11 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):