| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287628
Max Phase: Preclinical
Molecular Formula: C13H12INO3
Molecular Weight: 357.15
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])C1=Cc2cc(I)ccc2OC1C1CCC1
Standard InChI: InChI=1S/C13H12INO3/c14-10-4-5-12-9(6-10)7-11(15(16)17)13(18-12)8-2-1-3-8/h4-8,13H,1-3H2
Standard InChI Key: ZUZZLLMMHHJSMK-UHFFFAOYSA-N
Associated Targets(Human)
Pyrimidinergic receptor P2Y6 717 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 357.15 | Molecular Weight (Monoisotopic): 356.9862 | AlogP: 3.47 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.15 |
References
| 1. Jung YH, Shah Q, Lewicki SA, Pramanik A, Gopinatth V, Pelletier J, Sévigny J, Iqbal J, Jacobson KA.. (2022) Synthesis and pharmacological characterization of multiply substituted 2H-chromene derivatives as P2Y6 receptor antagonists., 75 [PMID:36089113] [10.1016/j.bmcl.2022.128981] |
Source
Source(1):