| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3286621
Max Phase: Preclinical
Molecular Formula: C22H22Cl4N2O2
Molecular Weight: 488.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(Cl)cc(Cl)cc1/C=N/CC1CCC(C/N=C/c2cc(Cl)cc(Cl)c2O)CC1
Standard InChI: InChI=1S/C22H22Cl4N2O2/c23-17-5-15(21(29)19(25)7-17)11-27-9-13-1-2-14(4-3-13)10-28-12-16-6-18(24)8-20(26)22(16)30/h5-8,11-14,29-30H,1-4,9-10H2/b27-11+,28-12+
Standard InChI Key: LUEKGUVMWBEBTM-NXMZODBASA-N
Associated Targets(non-human)
Streptococcus sp. 'group A' 3417 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 488.24 | Molecular Weight (Monoisotopic): 486.0435 | AlogP: 7.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.63 | CX Basic pKa: 5.55 | CX LogP: 6.92 | CX LogD: 5.95 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.39 |
References
| 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
Source(1):