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ID: ALA5199058
Max Phase: Preclinical
Molecular Formula: C33H24N2O2
Molecular Weight: 480.57
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(-c2ccc3cc4c5ccccc5nc(-c5cccc6ccccc56)c4n3c2)c1
Standard InChI: InChI=1S/C33H24N2O2/c1-36-25-16-23(17-26(19-25)37-2)22-14-15-24-18-30-28-11-5-6-13-31(28)34-32(33(30)35(24)20-22)29-12-7-9-21-8-3-4-10-27(21)29/h3-20H,1-2H3
Standard InChI Key: WRVAZUFAIHMEFF-UHFFFAOYSA-N
Associated Targets(Human)
Amyloid-beta A4 protein 8510 Activities
Associated Targets(non-human)
HT-22 3261 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 480.57 | Molecular Weight (Monoisotopic): 480.1838 | AlogP: 8.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.00 | CX LogP: 7.14 | CX LogD: 7.14 |
| Aromatic Rings: 7 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -0.32 |
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):