ID: ALA301903
Chembl Id: CHEMBL301903
PubChem CID: 12076993
Max Phase: Preclinical
Molecular Formula: C14H9Cl4NO2
Molecular Weight: 365.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
Standard InChI: InChI=1S/C14H9Cl4NO2/c15-8-4-9(13(20)12(18)5-8)14(21)19-6-7-1-2-10(16)11(17)3-7/h1-5,20H,6H2,(H,19,21)
Standard InChI Key: SSLVQRZWPRNPNR-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: 365.04 | Molecular Weight (Monoisotopic): 362.9387 | AlogP: 4.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.22 | CX Basic pKa: ┄ | CX LogP: 5.53 | CX LogD: 4.38 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.34 |
| 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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