ID: ALA3286625
Chembl Id: CHEMBL3286625
PubChem CID: 2799827
Max Phase: Preclinical
Molecular Formula: C16H13Cl2N3O4
Molecular Weight: 382.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc([N+](=O)[O-])c(NC(=O)NC(=O)c2c(Cl)cccc2Cl)c1C
Standard InChI: InChI=1S/C16H13Cl2N3O4/c1-8-6-7-12(21(24)25)14(9(8)2)19-16(23)20-15(22)13-10(17)4-3-5-11(13)18/h3-7H,1-2H3,(H2,19,20,22,23)
Standard InChI Key: QHRCYLAXWPSOMG-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: 382.20 | Molecular Weight (Monoisotopic): 381.0283 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.34 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.65 |
| 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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