ID: ALA3616510
Chembl Id: CHEMBL3616510
PubChem CID: 122189504
Max Phase: Preclinical
Molecular Formula: C14H14N4O3
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ncn(CCCc3ccccc3)c2c(=O)n1O
Standard InChI: InChI=1S/C14H14N4O3/c19-13-11-12(16-14(20)18(13)21)15-9-17(11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,21H,4,7-8H2,(H,16,20)
Standard InChI Key: SKJRMDARIDUDJO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 286.29 | Molecular Weight (Monoisotopic): 286.1066 | AlogP: 0.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.91 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.22 | CX Basic pKa: ┄ | CX LogP: 2.47 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -0.56 |
| 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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