| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4099317
Max Phase: Preclinical
Molecular Formula: C16H15IN2O3
Molecular Weight: 410.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C)cc1I
Standard InChI: InChI=1S/C16H15IN2O3/c1-9-8-14(10(2)7-13(9)17)18-16(20)12-5-4-6-15(11(12)3)19(21)22/h4-8H,1-3H3,(H,18,20)
Standard InChI Key: KGADPECMURFCNQ-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: 410.21 | Molecular Weight (Monoisotopic): 410.0127 | AlogP: 4.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: -1.97 |
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):