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ID: ALA4228447
Max Phase: Preclinical
Molecular Formula: C18H19N5O4S
Molecular Weight: 401.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCO)cc1
Standard InChI: InChI=1S/C18H19N5O4S/c1-12(25)20-13-6-8-14(9-7-13)28(26,27)23-18-17(19-10-11-24)21-15-4-2-3-5-16(15)22-18/h2-9,24H,10-11H2,1H3,(H,19,21)(H,20,25)(H,22,23)
Standard InChI Key: JQCJHVGTYZTOOE-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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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: 401.45 | Molecular Weight (Monoisotopic): 401.1158 | AlogP: 1.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 133.31 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.17 | CX Basic pKa: 0.96 | CX LogP: 1.00 | CX LogD: 0.21 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.44 |
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):