ID: ALA3356208
Chembl Id: CHEMBL3356208
PubChem CID: 135676064
Max Phase: Preclinical
Molecular Formula: C9H8N4O2
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cccc(/C=N/n2cnnc2)c1O
Standard InChI: InChI=1S/C9H8N4O2/c14-8-3-1-2-7(9(8)15)4-12-13-5-10-11-6-13/h1-6,14-15H/b12-4+
Standard InChI Key: DRVFYPMAWLYVKR-UUILKARUSA-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: 204.19 | Molecular Weight (Monoisotopic): 204.0647 | AlogP: 0.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.25 | CX Basic pKa: 0.73 | CX LogP: -0.24 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: -0.97 |
| 1. Khan KM, Siddiqui S, Saleem M, Taha M, Saad SM, Perveen S, Choudhary MI.. (2014) Synthesis of triazole Schiff bases: novel inhibitors of nucleotide pyrophosphatase/phosphodiesterase-1., 22 (22): [PMID:25440732] [10.1016/j.bmc.2014.08.032] |
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