ID: ALA1761172
Max Phase: Preclinical
Molecular Formula: C19H20ClNO3
Molecular Weight: 310.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC[n+]2ccc3cc(O)c(OC)cc3c2)cc1.[Cl-]
Standard InChI: InChI=1S/C19H19NO3.ClH/c1-22-17-5-3-14(4-6-17)7-9-20-10-8-15-11-18(21)19(23-2)12-16(15)13-20;/h3-6,8,10-13H,7,9H2,1-2H3;1H
Standard InChI Key: GQRQVIQOOQUFRB-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: 310.37 | Molecular Weight (Monoisotopic): 310.1438 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: -0.80 | CX LogD: -0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 0.45 |
| 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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