ID: ALA5280679
Chembl Id: CHEMBL5280679
Max Phase: Preclinical
Molecular Formula: C10H10F3NO
Molecular Weight: 217.19
Associated Items:
Canonical SMILES: NC1Cc2ccccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C10H10F3NO/c11-10(12,13)9-7(14)5-6-3-1-2-4-8(6)15-9/h1-4,7,9H,5,14H2
Standard InChI Key: AAMBEWXHCMJKOP-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: 217.19 | Molecular Weight (Monoisotopic): 217.0714 | AlogP: 1.88 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 35.25 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.98 | CX LogP: 2.13 | CX LogD: 0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.72 | Np Likeness Score: 0.26 |
| 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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