ID: ALA3616529
Chembl Id: CHEMBL3616529
PubChem CID: 122189522
Max Phase: Preclinical
Molecular Formula: C14H13N3O2
Molecular Weight: 255.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ncn(CCc3ccccc3)c2cc1O
Standard InChI: InChI=1S/C14H13N3O2/c18-12-8-11-13(16-14(12)19)15-9-17(11)7-6-10-4-2-1-3-5-10/h1-5,8-9,18H,6-7H2,(H,16,19)
Standard InChI Key: UYIBJVHFPVYPRA-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: 255.28 | Molecular Weight (Monoisotopic): 255.1008 | AlogP: 1.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.91 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.35 | CX Basic pKa: 0.17 | CX LogP: 1.98 | CX LogD: 0.90 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: -0.53 |
| 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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