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ID: ALA3746860
Max Phase: Preclinical
Molecular Formula: C22H18N2O5
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc2nc3c(C(=O)OCc4ccccc4)cc(=O)c(O)c-3oc2c1
Standard InChI: InChI=1S/C22H18N2O5/c1-24(2)14-8-9-16-18(10-14)29-21-19(23-16)15(11-17(25)20(21)26)22(27)28-12-13-6-4-3-5-7-13/h3-11,26H,12H2,1-2H3
Standard InChI Key: HYFWWUVAKYNVMT-UHFFFAOYSA-N
Associated Targets(Human)
Dickkopf-related protein 1/Low-density lipoprotein receptor-related protein 6 20 Activities
Associated Targets(non-human)
Dickkopf-related protein 1/Lrp6 9 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: 390.40 | Molecular Weight (Monoisotopic): 390.1216 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 3.01 | CX LogP: 3.63 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -0.48 |
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] |
Source
Source(1):