ID: ALA4088063
Chembl Id: CHEMBL4088063
PubChem CID: 137644635
Max Phase: Preclinical
Molecular Formula: C14H11FO2S
Molecular Weight: 262.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(-c2cccc(F)c2)cc1CS
Standard InChI: InChI=1S/C14H11FO2S/c15-12-3-1-2-9(7-12)10-4-5-13(14(16)17)11(6-10)8-18/h1-7,18H,8H2,(H,16,17)
Standard InChI Key: DRZHXUSTVPLNCE-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: 262.31 | Molecular Weight (Monoisotopic): 262.0464 | AlogP: 3.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.83 | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.67 |
| 1. Cain R, Brem J, Zollman D, McDonough MA, Johnson RM, Spencer J, Makena A, Abboud MI, Cahill S, Lee SY, McHugh PJ, Schofield CJ, Fishwick CWG.. (2018) In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-β-lactamase Inhibitors., 61 (3): [PMID:29271657] [10.1021/acs.jmedchem.7b01728] |
Source(1):
