ID: ALA2287049
Max Phase: Preclinical
Molecular Formula: C16H22Cl2O3
Molecular Weight: 333.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC(CC)OC(=O)COc1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C16H22Cl2O3/c1-3-5-6-7-13(4-2)21-16(19)11-20-15-9-8-12(17)10-14(15)18/h8-10,13H,3-7,11H2,1-2H3
Standard InChI Key: MHTYVHINCPMTEW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 333.26 | Molecular Weight (Monoisotopic): 332.0946 | AlogP: 5.27 | #Rotatable Bonds: 9 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: -0.36 |
| 1. Pernak J, Syguda A, Materna K, Janus E, Kardasz P, Praczyk T. (2012) 2,4-D based herbicidal ionic liquids, 68 (22): [10.1016/j.tet.2012.03.065] |
Source(1):
