ID: ALA3616527
Chembl Id: CHEMBL3616527
PubChem CID: 122189521
Max Phase: Preclinical
Molecular Formula: C15H14N4O3
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCOn1c(=O)[nH]c2ncn(Cc3ccccc3)c2c1=O
Standard InChI: InChI=1S/C15H14N4O3/c1-2-8-22-19-14(20)12-13(17-15(19)21)16-10-18(12)9-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2,(H,17,21)
Standard InChI Key: BTKSXPOKBAHJCN-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: 298.30 | Molecular Weight (Monoisotopic): 298.1066 | AlogP: 0.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.46 | CX Basic pKa: ┄ | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.65 |
| 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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