ID: ALA3616524
Chembl Id: CHEMBL3616524
PubChem CID: 122189518
Max Phase: Preclinical
Molecular Formula: C20H18N4O3
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2c(ncn2CCc2ccccc2)n(Cc2ccccc2)c(=O)n1O
Standard InChI: InChI=1S/C20H18N4O3/c25-19-17-18(21-14-22(17)12-11-15-7-3-1-4-8-15)23(20(26)24(19)27)13-16-9-5-2-6-10-16/h1-10,14,27H,11-13H2
Standard InChI Key: LGXVVAZFZIWFJR-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 |
|---|
| 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: 362.39 | Molecular Weight (Monoisotopic): 362.1379 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| 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: 2.97 | CX LogD: 0.98 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.92 |
| 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):
