ID: ALA3616530
Chembl Id: CHEMBL3616530
Cas Number: 40338-55-4
PubChem CID: 303852
Max Phase: Preclinical
Molecular Formula: C7H5N3O3
Molecular Weight: 179.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2cccnc2c(=O)n1O
Standard InChI: InChI=1S/C7H5N3O3/c11-6-5-4(2-1-3-8-5)9-7(12)10(6)13/h1-3,13H,(H,9,12)
Standard InChI Key: SHLLAWCDGXUAIO-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: 179.13 | Molecular Weight (Monoisotopic): 179.0331 | AlogP: -0.68 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 87.98 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.18 | CX Basic pKa: 0.78 | CX LogP: 0.56 | CX LogD: -1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.52 | Np Likeness Score: -0.57 |
| 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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