ID: ALA3883481
Chembl Id: CHEMBL3883481
PubChem CID: 137167569
Max Phase: Preclinical
Molecular Formula: C15H12N4O3
Molecular Weight: 296.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc(O)c(/C=N/Nc2cnc3ccccc3n2)cc1O
Standard InChI: InChI=1S/C15H12N4O3/c20-12-6-14(22)13(21)5-9(12)7-17-19-15-8-16-10-3-1-2-4-11(10)18-15/h1-8,20-22H,(H,18,19)/b17-7+
Standard InChI Key: CORGIOKBBLUPQP-REZTVBANSA-N
| 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: 296.29 | Molecular Weight (Monoisotopic): 296.0909 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: 3.67 | CX LogP: 2.81 | CX LogD: 2.80 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.26 | Np Likeness Score: -0.86 |
| 1. Bera H, Chigurupati S.. (2016) Recent discovery of non-nucleobase thymidine phosphorylase inhibitors targeting cancer., 124 [PMID:27783978] [10.1016/j.ejmech.2016.10.032] |
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