| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103163
Max Phase: Preclinical
Molecular Formula: C17H17IN4O3
Molecular Weight: 452.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1I
Standard InChI: InChI=1S/C17H17IN4O3/c1-11-13(18)5-7-16(19-11)20-17(23)12-4-6-14(15(10-12)22(24)25)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,23)
Standard InChI Key: UTQUEUKBMMYCGL-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: 452.25 | Molecular Weight (Monoisotopic): 452.0345 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 1.90 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -2.11 |
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):