ID: ALA4854398
Chembl Id: CHEMBL4854398
PubChem CID: 11681366
Max Phase: Preclinical
Molecular Formula: C10H5BrF3NO3
Molecular Weight: 324.05
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])C1=Cc2cc(Br)ccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C10H5BrF3NO3/c11-6-1-2-8-5(3-6)4-7(15(16)17)9(18-8)10(12,13)14/h1-4,9H
Standard InChI Key: FCUVZLGTWMOXRD-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: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 324.05 | Molecular Weight (Monoisotopic): 322.9405 | AlogP: 3.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.41 |
| 1. Jung YH, Jain S, Gopinatth V, Phung NB, Gao ZG, Jacobson KA.. (2021) Structure activity relationship of 3-nitro-2-(trifluoromethyl)-2H-chromene derivatives as P2Y6 receptor antagonists., 41 [PMID:33831560] [10.1016/j.bmcl.2021.128008] |
| 2. 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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