ID: ALA5277618
Chembl Id: CHEMBL5277618
Max Phase: Preclinical
Molecular Formula: C10H5ClF3N3O
Molecular Weight: 275.62
Associated Items:
Canonical SMILES: FC(F)(F)C1Oc2ccc(Cl)cc2-c2n[nH]nc21
Standard InChI: InChI=1S/C10H5ClF3N3O/c11-4-1-2-6-5(3-4)7-8(16-17-15-7)9(18-6)10(12,13)14/h1-3,9H,(H,15,16,17)
Standard InChI Key: PDRBLGAYZLMEGP-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: 275.62 | Molecular Weight (Monoisotopic): 275.0073 | AlogP: 3.12 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: ┄ | CX LogP: 2.98 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -0.72 |
| 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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