ID: ALA5280827
Chembl Id: CHEMBL5280827
Max Phase: Preclinical
Molecular Formula: C19H9F6NO3
Molecular Weight: 413.27
Associated Items:
Canonical SMILES: O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(C(F)(F)F)cc3)ccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C19H9F6NO3/c20-18(21,22)14-6-3-11(4-7-14)1-2-12-5-8-16-13(9-12)10-15(26(27)28)17(29-16)19(23,24)25/h3-10,17H
Standard InChI Key: IPULFSRRVIRPQW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 413.27 | Molecular Weight (Monoisotopic): 413.0487 | AlogP: 5.05 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -0.52 |
| 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] |
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