ID: ALA404578
Chembl Id: CHEMBL404578
Cas Number: 28862-12-6
PubChem CID: 16227790
Max Phase: Preclinical
Molecular Formula: C10H9N3O2
Molecular Weight: 203.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cn(Cc2ccccc2)nn1
Standard InChI: InChI=1S/C10H9N3O2/c14-10(15)9-7-13(12-11-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
Standard InChI Key: MIGIDQCWBSDLTO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 203.20 | Molecular Weight (Monoisotopic): 203.0695 | AlogP: 1.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 1.79 | CX LogD: -1.68 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.81 | Np Likeness Score: -1.84 |
| 1. Aufort M, Herscovici J, Bouhours P, Moreau N, Girard C.. (2008) Synthesis and antibiotic activity of a small molecules library of 1,2,3-triazole derivatives., 18 (3): [PMID:18086525] [10.1016/j.bmcl.2007.11.111] |
| 2. Hussein WM, Feder D, Schenk G, Schenk G, Guddat LW, McGeary RP.. (2019) Synthesis and evaluation of novel purple acid phosphatase inhibitors., 10 (1): [PMID:30774855] [10.1039/C8MD00491A] |
Source(1):
