| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1171400
Max Phase: Preclinical
Molecular Formula: C13H9ClF3NO2S
Molecular Weight: 335.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C13H9ClF3NO2S/c14-10-4-6-12(7-5-10)21(19,20)18-11-3-1-2-9(8-11)13(15,16)17/h1-8,18H
Standard InChI Key: AIGKNZVPDLBPRX-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: 335.73 | Molecular Weight (Monoisotopic): 334.9995 | AlogP: 4.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.17 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.78 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -2.08 |
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):