ID: ALA1735036
Chembl Id: CHEMBL1735036
Cas Number: 16078-72-1
PubChem CID: 266432
Max Phase: Preclinical
Molecular Formula: C11H8N4O3
Molecular Weight: 244.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1O
Standard InChI: InChI=1S/C11H8N4O3/c16-10-9-8(13-11(17)15(10)18)6-12-14(9)7-4-2-1-3-5-7/h1-6,18H,(H,13,17)
Standard InChI Key: KWVZYRSPZIGJDK-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: 244.21 | Molecular Weight (Monoisotopic): 244.0596 | AlogP: 0.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 92.91 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.23 | CX Basic pKa: ┄ | CX LogP: 1.40 | CX LogD: -0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -1.08 |
| 1. PubChem BioAssay data set, |
| 2. 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(2):
