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4-((3-(3,4-Dihydro-2H-benzo[b][1,4]oxazine-4-carbonyl)pyridin-4-yl)thio)butanoic acid
ID: ALA5268478
Chembl Id: CHEMBL5268478
Max Phase: Preclinical
Molecular Formula: C18H18N2O4S
Molecular Weight: 358.42
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)CCCSc1ccncc1C(=O)N1CCOc2ccccc21
Standard InChI: InChI=1S/C18H18N2O4S/c21-17(22)6-3-11-25-16-7-8-19-12-13(16)18(23)20-9-10-24-15-5-2-1-4-14(15)20/h1-2,4-5,7-8,12H,3,6,9-11H2,(H,21,22)
Standard InChI Key: WYCUUGMJBUDZIK-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Calculated Properties
Molecular Weight: 358.42 | Molecular Weight (Monoisotopic): 358.0987 | AlogP: 3.08 | #Rotatable Bonds: 6 |
Polar Surface Area: 79.73 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.25 | CX Basic pKa: 3.96 | CX LogP: 1.07 | CX LogD: -1.48 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.42 |
References
1. Zhang J, Dong Y, Gao S, Zhang X, Liao H, Shi X, Zhang Z, Zhao T, Liang R, Qi D, Wu T, Pang J, Liu X, Zhan P.. (2022) Design, synthesis and activity evaluation of novel lesinurad analogues containing thienopyrimidinone or pyridine substructure as human urate transporter 1 inhibitors., 244 [PMID:36219903] [10.1016/j.ejmech.2022.114816] |