ID: ALA3989135
Chembl Id: CHEMBL3989135
PubChem CID: 63624927
Max Phase: Preclinical
Molecular Formula: C9H9Cl2NO
Molecular Weight: 218.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cc(Cl)cc(NC2COC2)c1
Standard InChI: InChI=1S/C9H9Cl2NO/c10-6-1-7(11)3-8(2-6)12-9-4-13-5-9/h1-3,9,12H,4-5H2
Standard InChI Key: DPXYLWSWLZQJNL-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: 218.08 | Molecular Weight (Monoisotopic): 217.0061 | AlogP: 2.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.15 | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.82 | Np Likeness Score: -0.98 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
