ID: ALA3616515
Chembl Id: CHEMBL3616515
PubChem CID: 122189509
Max Phase: Preclinical
Molecular Formula: C12H11N5O3
Molecular Weight: 273.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ncn(CCc3ccccn3)c2c(=O)n1O
Standard InChI: InChI=1S/C12H11N5O3/c18-11-9-10(15-12(19)17(11)20)14-7-16(9)6-4-8-3-1-2-5-13-8/h1-3,5,7,20H,4,6H2,(H,15,19)
Standard InChI Key: GMMRACBVDJXXRU-UHFFFAOYSA-N
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 273.25 | Molecular Weight (Monoisotopic): 273.0862 | AlogP: -0.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.80 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.99 | CX Basic pKa: 5.61 | CX LogP: 0.13 | CX LogD: -1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -1.02 |
| 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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