ID: ALA1823950
Chembl Id: CHEMBL1823950
PubChem CID: 708341
Max Phase: Preclinical
Molecular Formula: C12H14N2O2S
Molecular Weight: 250.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)CSc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C12H14N2O2S/c1-8(2)16-11(15)7-17-12-13-9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3,(H,13,14)
Standard InChI Key: HIFJWDBUUBMUAV-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: 250.32 | Molecular Weight (Monoisotopic): 250.0776 | AlogP: 2.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.39 | CX Basic pKa: 4.18 | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: -1.92 |
| 1. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD.. (2010) Medicinal chemistry as a conduit for the modulation of quorum sensing., 53 (21): [PMID:20669927] [10.1021/jm901742e] |
| 2. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
Source(1):
