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ID: ALA1644717
Max Phase: Preclinical
Molecular Formula: C13H10BrN3O2S
Molecular Weight: 352.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)n2nc(COc3cccc(Br)c3)sc2n1
Standard InChI: InChI=1S/C13H10BrN3O2S/c1-8-5-12(18)17-13(15-8)20-11(16-17)7-19-10-4-2-3-9(14)6-10/h2-6H,7H2,1H3
Standard InChI Key: IRUPTZNZPHHAAH-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthine dehydrogenase/oxidase 52 Activities
Xanthine dehydrogenase 2296 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: 352.21 | Molecular Weight (Monoisotopic): 350.9677 | AlogP: 2.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -2.40 |
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):