| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102440
Max Phase: Preclinical
Molecular Formula: C15H11N3OS
Molecular Weight: 281.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(-c2ccccc2)cn1)c1nccs1
Standard InChI: InChI=1S/C15H11N3OS/c19-14(15-16-8-9-20-15)18-13-7-6-12(10-17-13)11-4-2-1-3-5-11/h1-10H,(H,17,18,19)
Standard InChI Key: SBLIOSMEBMPFKE-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: 281.34 | Molecular Weight (Monoisotopic): 281.0623 | AlogP: 3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 2.18 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.59 |
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):