ID: ALA3286622
Chembl Id: CHEMBL3286622
PubChem CID: 2731517
Max Phase: Preclinical
Molecular Formula: C9H9Cl2NO2
Molecular Weight: 234.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCC/N=C/c1cc(Cl)cc(Cl)c1O
Standard InChI: InChI=1S/C9H9Cl2NO2/c10-7-3-6(5-12-1-2-13)9(14)8(11)4-7/h3-5,13-14H,1-2H2/b12-5+
Standard InChI Key: OLDVOTBHVUKWIT-LFYBBSHMSA-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: 234.08 | Molecular Weight (Monoisotopic): 233.0010 | AlogP: 2.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.87 | CX Basic pKa: 4.07 | CX LogP: 2.14 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: -0.88 |
| 1. Hu H, Mao S, Bugrysheva JV, Pruett S, Liotta DC, Scott JR, Snyder JP.. (2014) Group A streptococcus inhibitors by high-throughput virtual screening., 82 [PMID:24880231] [10.1016/j.ejmech.2014.05.006] |
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