| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1644711
Max Phase: Preclinical
Molecular Formula: C13H10N4O4S
Molecular Weight: 318.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n2nc(COc3ccc([N+](=O)[O-])cc3)sc2n1
Standard InChI: InChI=1S/C13H10N4O4S/c1-8-6-12(18)16-13(14-8)22-11(15-16)7-21-10-4-2-9(3-5-10)17(19)20/h2-6H,7H2,1H3
Standard InChI Key: ODPNALZZDLDRKI-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthine dehydrogenase/oxidase 52 Activities
Xanthine dehydrogenase 2296 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: 318.31 | Molecular Weight (Monoisotopic): 318.0423 | AlogP: 1.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -2.35 |
References
| 1. Sathisha KR, Khanum SA, Chandra JN, Ayisha F, Balaji S, Marathe GK, Gopal S, Rangappa KS.. (2011) Synthesis and xanthine oxidase inhibitory activity of 7-methyl-2-(phenoxymethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one derivatives., 19 (1): [PMID:21163661] [10.1016/j.bmc.2010.11.034] |
Source
Source(1):