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ID: ALA4228630
Max Phase: Preclinical
Molecular Formula: C26H21N5O3S
Molecular Weight: 483.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C26H21N5O3S/c1-17(32)27-19-13-15-20(16-14-19)35(33,34)31-26-25(29-23-10-4-5-11-24(23)30-26)28-22-12-6-8-18-7-2-3-9-21(18)22/h2-16H,1H3,(H,27,32)(H,28,29)(H,30,31)
Standard InChI Key: NCZQTIRXSCXOKR-UHFFFAOYSA-N
Associated Targets(Human)
Low-density lipoprotein receptor-related protein 6 38 Activities
Low-density lipoprotein receptor-related protein 5 5 Activities
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Associated Targets(non-human)
Low-density lipoprotein receptor-related protein 5/6 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: 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: 483.55 | Molecular Weight (Monoisotopic): 483.1365 | AlogP: 5.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.08 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.11 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 3.84 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: -1.42 |
References
| 1. Choi J, Lee K, Kang M, Lim SK, Tai No K.. (2018) In silico discovery of quinoxaline derivatives as novel LRP5/6-sclerostin interaction inhibitors., 28 (6): [PMID:29486968] [10.1016/j.bmcl.2018.01.050] |
Source
Source(1):