ID: ALA3286620
Chembl Id: CHEMBL3286620
PubChem CID: 2803665
Max Phase: Preclinical
Molecular Formula: C13H13Cl2N3O2
Molecular Weight: 314.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NN=CC1CCC/N=C/c1cc(Cl)cc(Cl)c1O
Standard InChI: InChI=1S/C13H13Cl2N3O2/c14-10-4-9(12(19)11(15)5-10)6-16-3-1-2-8-7-17-18-13(8)20/h4-8,19H,1-3H2,(H,18,20)/b16-6+
Standard InChI Key: QWAVLXQSJRZFHH-OMCISZLKSA-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: 314.17 | Molecular Weight (Monoisotopic): 313.0385 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.90 | CX Basic pKa: 5.20 | CX LogP: 2.36 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.51 |
| 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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