ID: ALA1761162
Max Phase: Preclinical
Molecular Formula: C20H22ClNO2
Molecular Weight: 308.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2cc[n+](CCc3ccccc3C)cc2c1OC.[Cl-]
Standard InChI: InChI=1S/C20H22NO2.ClH/c1-15-6-4-5-7-16(15)10-12-21-13-11-17-8-9-19(22-2)20(23-3)18(17)14-21;/h4-9,11,13-14H,10,12H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: LIXJOEVWNPZQJL-UHFFFAOYSA-M
| 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: 308.40 | Molecular Weight (Monoisotopic): 308.1645 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 22.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: 0.09 |
| 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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