ID: ALA3616511
Chembl Id: CHEMBL3616511
PubChem CID: 122189505
Max Phase: Preclinical
Molecular Formula: C12H18N4O4
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOCCCn1cnc2[nH]c(=O)n(O)c(=O)c21
Standard InChI: InChI=1S/C12H18N4O4/c1-2-3-6-20-7-4-5-15-8-13-10-9(15)11(17)16(19)12(18)14-10/h8,19H,2-7H2,1H3,(H,14,18)
Standard InChI Key: KRVTWBWNBUGKOM-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: 282.30 | Molecular Weight (Monoisotopic): 282.1328 | AlogP: 0.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.14 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.22 | CX Basic pKa: ┄ | CX LogP: 1.35 | CX LogD: -0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.67 |
| 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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