| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100414
Max Phase: Preclinical
Molecular Formula: C10H8N4O3
Molecular Weight: 232.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ncc[nH]1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C10H8N4O3/c15-9(13-10-11-4-5-12-10)7-2-1-3-8(6-7)14(16)17/h1-6H,(H2,11,12,13,15)
Standard InChI Key: SXOYSAUXPPSOPO-UHFFFAOYSA-N
Associated Targets(non-human)
MDCK-II 565 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 232.20 | Molecular Weight (Monoisotopic): 232.0596 | AlogP: 1.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.16 | CX Basic pKa: 3.67 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: -1.89 |
References
| 1. Siddiqui-Jain A, Hoj JP, Hargiss JB, Hoj TH, Payne CJ, Ritchie CA, Herron SR, Quinn C, Schuler JT, Hansen MDH.. (2017) Pyridine-pyrimidine amides that prevent HGF-induced epithelial scattering by two distinct mechanisms., 27 (17): [PMID:28780159] [10.1016/j.bmcl.2017.07.063] |
Source
Source(1):