ID: ALA5287190
Chembl Id: CHEMBL5287190
Max Phase: Preclinical
Molecular Formula: C14H10F3NO5
Molecular Weight: 329.23
Associated Items:
Canonical SMILES: COC(=O)/C=C/c1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
Standard InChI: InChI=1S/C14H10F3NO5/c1-22-12(19)5-3-8-2-4-11-9(6-8)7-10(18(20)21)13(23-11)14(15,16)17/h2-7,13H,1H3/b5-3+
Standard InChI Key: NEMDGSLVBHUNIB-HWKANZROSA-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: 329.23 | Molecular Weight (Monoisotopic): 329.0511 | AlogP: 2.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: 0.25 |
| 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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