ID: ALA294403
Chembl Id: CHEMBL294403
PubChem CID: 44300596
Max Phase: Preclinical
Molecular Formula: C14H8Cl4O
Molecular Weight: 334.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1c(Cl)cc(Cl)cc1/C=C/c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C14H8Cl4O/c15-10-6-9(14(19)13(18)7-10)3-1-8-2-4-11(16)12(17)5-8/h1-7,19H/b3-1+
Standard InChI Key: DJSMXWVJMAYBIU-HNQUOIGGSA-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: 334.03 | Molecular Weight (Monoisotopic): 331.9329 | AlogP: 6.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.30 | CX Basic pKa: ┄ | CX LogP: 6.43 | CX LogD: 6.08 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.65 | Np Likeness Score: -0.55 |
| 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):
