| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198949
Max Phase: Preclinical
Molecular Formula: C22H16N2O
Molecular Weight: 324.38
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3ccccc3c3cc4ccccn4c23)cc1
Standard InChI: InChI=1S/C22H16N2O/c1-25-17-11-9-15(10-12-17)21-22-19(14-16-6-4-5-13-24(16)22)18-7-2-3-8-20(18)23-21/h2-14H,1H3
Standard InChI Key: AQVJESQOCDTGMV-UHFFFAOYSA-N
Associated Targets(non-human)
HT-22 3261 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: 324.38 | Molecular Weight (Monoisotopic): 324.1263 | AlogP: 5.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 26.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -0.77 |
References
| 1. Kim K, Lee JH, Kim S, Lee S, Lee D, Kim HY, Kim I, Kim Y.. (2021) Anti-amyloidogenic indolizino[3,2-c]quinolines as imaging probes differentiating dense-core, diffuse, and coronal plaques of amyloid-β., 12 (11.0): [PMID:34825188] [10.1039/D1MD00030F] |
Source
Source(1):