| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1170930
Max Phase: Preclinical
Molecular Formula: C11H8Cl2F3NO2S2
Molecular Weight: 378.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccc(C(F)(F)F)cc1)C1=C(Cl)SC(Cl)C1
Standard InChI: InChI=1S/C11H8Cl2F3NO2S2/c12-9-5-8(10(13)20-9)21(18,19)17-7-3-1-6(2-4-7)11(14,15)16/h1-4,9,17H,5H2
Standard InChI Key: CLJQMGRQVHTYJL-UHFFFAOYSA-N
Associated Targets(non-human)
Protein kinase Pfmrk 149 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 378.22 | Molecular Weight (Monoisotopic): 376.9326 | AlogP: 4.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.25 |
References
| 1. Caridha D, Kathcart AK, Jirage D, Waters NC.. (2010) Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases., 20 (13): [PMID:20627564] [10.1016/j.bmcl.2010.05.039] |
Source
Source(1):