ID: ALA1761152
Max Phase: Preclinical
Molecular Formula: C18H15ClF3NO
Molecular Weight: 318.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2cc[n+](CCc3cccc(C(F)(F)F)c3)cc2c1.[Cl-]
Standard InChI: InChI=1S/C18H14F3NO.ClH/c19-18(20,21)16-3-1-2-13(10-16)6-8-22-9-7-14-4-5-17(23)11-15(14)12-22;/h1-5,7,9-12H,6,8H2;1H
Standard InChI Key: UZEFKYXIICIIEK-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: Small molecule | 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: 318.32 | Molecular Weight (Monoisotopic): 318.1100 | AlogP: 4.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.11 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 0.39 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -0.13 |
| 1. Wang YX, Wang L, Xu YN, Li YH, Jiang JD, Si SY, Li YB, Ren G, Shan YQ, Hong B, Song DQ.. (2011) Synthesis and structure-activity relationship of N-(2-arylethyl) isoquinoline derivatives as human scavenger receptor CD36 antagonists., 46 (4): [PMID:21295889] [10.1016/j.ejmech.2011.01.022] |
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