ID: ALA56579
Chembl Id: CHEMBL56579
PubChem CID: 44300128
Max Phase: Preclinical
Molecular Formula: C22H14Cl4N2O2
Molecular Weight: 480.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)c(Cl)cc1C(C#N)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H14Cl4N2O2/c1-11-6-20(28-22(30)16-7-14(24)8-19(26)21(16)29)18(25)9-15(11)17(10-27)12-2-4-13(23)5-3-12/h2-9,17,29H,1H3,(H,28,30)
Standard InChI Key: GVBSSRXXSNSBIG-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: 480.18 | Molecular Weight (Monoisotopic): 477.9809 | AlogP: 7.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.12 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.95 | CX Basic pKa: ┄ | CX LogP: 7.06 | CX LogD: 5.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -1.29 |
| 1. Hlasta DJ, Demers JP, Foleno BD, Fraga-Spano SA, Guan J, Hilliard JJ, Macielag MJ, Ohemeng KA, Sheppard CM, Sui Z, Webb GC, Weidner-Wells MA, Werblood H, Barrett JF.. (1998) Novel inhibitors of bacterial two-component systems with gram positive antibacterial activity: pharmacophore identification based on the screening hit closantel., 8 (14): [PMID:9873460] [10.1016/s0960-894x(98)00326-6] |
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