ID: ALA150305
Chembl Id: CHEMBL150305
PubChem CID: 5275534
Max Phase: Preclinical
Molecular Formula: C17H14BrClN2O3S
Molecular Weight: 441.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)cc2c(COS(N)(=O)=O)cc(-c3ccc(Br)cc3)nc12
Standard InChI: InChI=1S/C17H14BrClN2O3S/c1-10-6-14(19)8-15-12(9-24-25(20,22)23)7-16(21-17(10)15)11-2-4-13(18)5-3-11/h2-8H,9H2,1H3,(H2,20,22,23)
Standard InChI Key: DRDAWQHWJPWHAN-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: 441.73 | Molecular Weight (Monoisotopic): 439.9597 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.42 | CX Basic pKa: 2.75 | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.15 |
| 1. Yu XY, Hill JM, Yu G, Yang Y, Kluge AF, Keith D, Finn J, Gallant P, Silverman J, Lim A.. (2001) A series of quinoline analogues as potent inhibitors of C. albicans prolyl tRNA synthetase., 11 (4): [PMID:11229766] [10.1016/s0960-894x(00)00697-1] |
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