ID: ALA3616518
Chembl Id: CHEMBL3616518
PubChem CID: 122189512
Max Phase: Preclinical
Molecular Formula: C15H16N4O3
Molecular Weight: 300.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
Standard InChI: InChI=1S/C15H16N4O3/c1-2-18-13-12(14(20)19(22)15(18)21)17(10-16-13)9-8-11-6-4-3-5-7-11/h3-7,10,22H,2,8-9H2,1H3
Standard InChI Key: AVBQYYJZMJKIAP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 300.32 | Molecular Weight (Monoisotopic): 300.1222 | AlogP: 0.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.05 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.20 | CX Basic pKa: ┄ | CX LogP: 1.60 | CX LogD: -0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.95 |
| 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] |
Source(1):
