ID: ALA3286623
Chembl Id: CHEMBL3286623
PubChem CID: 3689484
Max Phase: Preclinical
Molecular Formula: C12H13Cl2NO2
Molecular Weight: 274.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1c(Cl)cc(Cl)cc1/C=N/CC1CCCO1
Standard InChI: InChI=1S/C12H13Cl2NO2/c13-9-4-8(12(16)11(14)5-9)6-15-7-10-2-1-3-17-10/h4-6,10,16H,1-3,7H2/b15-6+
Standard InChI Key: QYYKYMRQDABKAR-GIDUJCDVSA-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: 274.15 | Molecular Weight (Monoisotopic): 273.0323 | AlogP: 3.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.87 | CX Basic pKa: 4.27 | CX LogP: 3.25 | CX LogD: 2.61 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -0.78 |
| 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] |
Source(1):
