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ID: ALA3747431
Max Phase: Preclinical
Molecular Formula: C15H13ClN2O5
Molecular Weight: 300.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2nc3c(C(=O)O)cc(=O)c(O)c-3oc2c1.Cl
Standard InChI: InChI=1S/C15H12N2O5.ClH/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19;/h3-6,19H,1-2H3,(H,20,21);1H
Standard InChI Key: AQSOTOUQTVJNMY-UHFFFAOYSA-N
Associated Targets(Human)
Dickkopf-related protein 1/Low-density lipoprotein receptor-related protein 6 20 Activities
Low-density lipoprotein receptor-related protein 6 38 Activities
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Associated Targets(non-human)
Dickkopf-related protein 1/Lrp6 9 Activities
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Dickkopf-related protein 1 1 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 300.27 | Molecular Weight (Monoisotopic): 300.0746 | AlogP: 1.76 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.87 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.86 | CX Basic pKa: 3.54 | CX LogP: 0.27 | CX LogD: -2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.35 |
References
| 1. Mpousis S, Thysiadis S, Avramidis N, Katsamakas S, Efthimiopoulos S, Sarli V.. (2016) Synthesis and evaluation of gallocyanine dyes as potential agents for the treatment of Alzheimer's disease and related neurodegenerative tauopathies., 108 [PMID:26629858] [10.1016/j.ejmech.2015.11.024] |
| 2. Thysiadis S, Mpousis S, Avramidis N, Katsamakas S, Balomenos A, Remelli R, Efthimiopoulos S, Sarli V.. (2016) Discovery of novel phenoxazinone derivatives as DKK1/LRP6 interaction inhibitors: Synthesis, biological evaluation and structure-activity relationships., 24 (5): [PMID:26819000] [10.1016/j.bmc.2016.01.025] |
Source
Source(1):