ID: ALA3616531
Chembl Id: CHEMBL3616531
Cas Number: 18903-20-3
PubChem CID: 272271
Max Phase: Preclinical
Molecular Formula: C5H3N3O3S
Molecular Weight: 185.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ncsc2c(=O)n1O
Standard InChI: InChI=1S/C5H3N3O3S/c9-4-2-3(6-1-12-2)7-5(10)8(4)11/h1,11H,(H,7,10)
Standard InChI Key: KGNODANMWUBAAW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 185.16 | Molecular Weight (Monoisotopic): 184.9895 | AlogP: -0.62 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 87.98 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.15 | CX Basic pKa: ┄ | CX LogP: 0.78 | CX LogD: -1.27 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.54 | Np Likeness Score: -0.48 |
| 1. Jadhav GP, Kaur I, Maryati M, Airhihen B, Fischer PM, Winkler GS.. (2015) Discovery, synthesis and biochemical profiling of purine-2,6-dione derivatives as inhibitors of the human poly(A)-selective ribonuclease Caf1., 25 (19): [PMID:26299350] [10.1016/j.bmcl.2015.07.095] |
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