ID: ALA57827
Chembl Id: CHEMBL57827
PubChem CID: 44300597
Max Phase: Preclinical
Molecular Formula: C13H8Cl4N2O2
Molecular Weight: 366.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)cc(Cl)c1O
Standard InChI: InChI=1S/C13H8Cl4N2O2/c14-6-3-10(17)12(20)11(4-6)19-13(21)18-7-1-2-8(15)9(16)5-7/h1-5,20H,(H2,18,19,21)
Standard InChI Key: LJWNABZKTWNNQC-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: 366.03 | Molecular Weight (Monoisotopic): 363.9340 | AlogP: 5.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.71 | CX Basic pKa: ┄ | CX LogP: 5.23 | CX LogD: 4.47 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -1.55 |
| 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] |
Source(1):
