ID: ALA1761175
Max Phase: Preclinical
Molecular Formula: C18H17Cl2NO3
Molecular Weight: 330.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c[n+](CCc3cccc(Cl)c3)c(O)cc2cc1O.[Cl-]
Standard InChI: InChI=1S/C18H16ClNO3.ClH/c1-23-17-9-14-11-20(18(22)10-13(14)8-16(17)21)6-5-12-3-2-4-15(19)7-12;/h2-4,7-11H,5-6H2,1H3,(H,21,22);1H
Standard InChI Key: NKQOZGKPBGNSOP-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: 330.79 | Molecular Weight (Monoisotopic): 330.0891 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.69 | CX Basic pKa: | CX LogP: -0.26 | CX LogD: -1.00 |
| 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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