ID: ALA5267428
Chembl Id: CHEMBL5267428
Max Phase: Preclinical
Molecular Formula: C18H10F3NO4
Molecular Weight: 361.27
Associated Items:
Canonical SMILES: O=[N+]([O-])C1=Cc2cc(C#Cc3ccc(O)cc3)ccc2OC1C(F)(F)F
Standard InChI: InChI=1S/C18H10F3NO4/c19-18(20,21)17-15(22(24)25)10-13-9-12(5-8-16(13)26-17)2-1-11-3-6-14(23)7-4-11/h3-10,17,23H
Standard InChI Key: DZBXJIZZGNTCAW-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: 361.27 | Molecular Weight (Monoisotopic): 361.0562 | AlogP: 3.73 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.58 | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -0.11 |
| 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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