| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474105
Max Phase: Preclinical
Molecular Formula: C5H4N4OS
Molecular Weight: 168.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1nc2c(S)ncnc2[nH]1
Standard InChI: InChI=1S/C5H4N4OS/c10-5-8-2-3(9-5)6-1-7-4(2)11/h1H,(H3,6,7,8,9,10,11)
Standard InChI Key: OIZCDCVIFRRJFF-UHFFFAOYSA-N
Associated Targets(Human)
REH (364 Activities)
Associated Targets(non-human)
Ugdh UDP-glucose 6-dehydrogenase (25 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 168.18 | Molecular Weight (Monoisotopic): 168.0106 | AlogP: 0.35 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.15 | CX Basic pKa: | CX LogP: 0.77 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.39 | Np Likeness Score: -0.87 |
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] |
Source
Source(1):