| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3544573
Max Phase: Preclinical
Molecular Formula: C5H4N4O2S
Molecular Weight: 184.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1
Standard InChI: InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)
Standard InChI Key: SXHQUGJSTGOXMD-UHFFFAOYSA-N
Associated Targets(Human)
REH (364 Activities)
Associated Targets(non-human)
Ugdh UDP-glucose 6-dehydrogenase (25 Activities)
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Ugt1a1 UDP-glucuronosyltransferase 1A1 (23 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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hasB UDP-glucose 6-dehydrogenase (4 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: 184.18 | Molecular Weight (Monoisotopic): 184.0055 | AlogP: -0.40 | #Rotatable Bonds: 0 |
| Polar Surface Area: 97.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.50 | CX Basic pKa: | CX LogP: -0.65 | CX LogD: -0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.42 | Np Likeness Score: -0.29 |
References
| 1. Torres Hernandez AX, Weeramange CJ, Desman P, Fatino A, Haney O, Rafferty RJ.. (2019) Efforts in redesigning the antileukemic drug 6-thiopurine: decreasing toxic side effects while maintaining efficacy., 10 (1): [PMID:30774864] [10.1039/C8MD00463C] |
| 2. Weeramange C, Lansakara A, Dallman J, Nguyen T, Hulangamuwa W, Rafferty RJ.. (2019) New methods to assess 6-thiopurine toxicity and expanding its therapeutic application to pancreatic cancer via small molecule potentiators., 10 (5): [PMID:31191862] [10.1039/C9MD00010K] |
Source
Source(1):