| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3765591
Max Phase: Preclinical
Molecular Formula: C23H21N3O6
Molecular Weight: 435.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1c2nc3ccc(N(C)C)cc3oc-2c(O)c(=O)c1Nc1ccc(OC)cc1
Standard InChI: InChI=1S/C23H21N3O6/c1-26(2)13-7-10-15-16(11-13)32-22-19(25-15)17(23(29)31-4)18(20(27)21(22)28)24-12-5-8-14(30-3)9-6-12/h5-11,24,28H,1-4H3
Standard InChI Key: RUGGARPHMZQQEO-UHFFFAOYSA-N
Associated Targets(Human)
Low-density lipoprotein receptor-related protein 6 38 Activities
SH-SY5Y 11521 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: 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 |
|---|
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: 435.44 | Molecular Weight (Monoisotopic): 435.1430 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.13 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 3.01 | CX LogP: 2.94 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -0.51 |
References
| 1. 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):