| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5279887
Max Phase: Preclinical
Molecular Formula: C22H20N4O
Molecular Weight: 356.43
Associated Items:
Representations
Canonical SMILES: Nc1ccc2cnnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1
Standard InChI: InChI=1S/C22H20N4O/c23-18-9-8-17-15-25-26-22(21(17)14-18)24-13-12-16-6-10-20(11-7-16)27-19-4-2-1-3-5-19/h1-11,14-15H,12-13,23H2,(H,24,26)
Standard InChI Key: OVKHZAIDUQWQQU-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
UBX domain-containing protein 11 1 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: 356.43 | Molecular Weight (Monoisotopic): 356.1637 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.00 | CX LogP: 3.52 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.89 |
References
| 1. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):