| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4105501
Max Phase: Preclinical
Molecular Formula: C14H10N4O
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2ccccc2n1)c1cncnc1
Standard InChI: InChI=1S/C14H10N4O/c19-14(11-7-15-9-16-8-11)18-13-6-5-10-3-1-2-4-12(10)17-13/h1-9H,(H,17,18,19)
Standard InChI Key: PRDQBNCHOUTCHR-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: 250.26 | Molecular Weight (Monoisotopic): 250.0855 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 2.10 | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.56 |
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):