ID: ALA5286996
Chembl Id: CHEMBL5286996
Max Phase: Preclinical
Molecular Formula: C10H4BrF4NO3
Molecular Weight: 342.04
Associated Items:
Canonical SMILES: O=[N+]([O-])C1=Cc2cc(F)cc(Br)c2OC1C(F)(F)F
Standard InChI: InChI=1S/C10H4BrF4NO3/c11-6-3-5(12)1-4-2-7(16(17)18)9(10(13,14)15)19-8(4)6/h1-3,9H
Standard InChI Key: JHOKNFZNJYTWOQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 342.04 | Molecular Weight (Monoisotopic): 340.9311 | AlogP: 3.53 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.37 | Molecular Species: ┄ | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -0.57 |
| 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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