ID: ALA3616507
Chembl Id: CHEMBL3616507
PubChem CID: 122189501
Max Phase: Preclinical
Molecular Formula: C11H9N5O3
Molecular Weight: 259.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2ncn(Cc3ccccn3)c2c(=O)n1O
Standard InChI: InChI=1S/C11H9N5O3/c17-10-8-9(14-11(18)16(10)19)13-6-15(8)5-7-3-1-2-4-12-7/h1-4,6,19H,5H2,(H,14,18)
Standard InChI Key: BXVIXXCUEAJVED-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: 259.23 | Molecular Weight (Monoisotopic): 259.0705 | AlogP: -0.43 | #Rotatable Bonds: 2 |
| 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: 5.38 | CX Basic pKa: 4.70 | CX LogP: 0.17 | CX LogD: -1.37 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -1.08 |
| 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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