| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197652
Max Phase: Preclinical
Molecular Formula: C23H17BrN2O2
Molecular Weight: 433.31
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3ccccc3c3cc4ccc(Br)cn4c23)cc1OC
Standard InChI: InChI=1S/C23H17BrN2O2/c1-27-20-10-7-14(11-21(20)28-2)22-23-18(17-5-3-4-6-19(17)25-22)12-16-9-8-15(24)13-26(16)23/h3-13H,1-2H3
Standard InChI Key: SPOCINZUGNPJOT-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 |
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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: 433.31 | Molecular Weight (Monoisotopic): 432.0473 | AlogP: 6.09 | #Rotatable Bonds: 3 |
| 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: 2.19 | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -0.59 |
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):